0s autopkgtest [00:20:53]: starting date and time: 2024-03-21 00:20:53+0000 0s autopkgtest [00:20:53]: git checkout: 4a1cd702 l/adt_testbed: don't blame the testbed for unsolvable build deps 0s autopkgtest [00:20:53]: host juju-7f2275-prod-proposed-migration-environment-4; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.0z1yrl_f/out --timeout-copy=6000 --setup-commands 'sed -i "s/ports.ubuntu.com/ftpmaster.internal/; s/ubuntu-ports/ubuntu/" /etc/apt/sources.list `ls /etc/apt/sources.list.d/*.list 2>/dev/null || true`; ln -s /dev/null /etc/systemd/system/bluetooth.service; printf "http_proxy=http://squid.internal:3128\nhttps_proxy=http://squid.internal:3128\nno_proxy=127.0.0.1,127.0.1.1,login.ubuntu.com,localhost,localdomain,novalocal,internal,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com\n" >> /etc/environment' --apt-pocket=proposed --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 '--env=ADT_TEST_TRIGGERS=glibc/2.39-0ubuntu6 python3-defaults/3.12.2-0ubuntu1' -- lxd -r lxd-armhf-10.44.124.215 lxd-armhf-10.44.124.215:autopkgtest/ubuntu/noble/armhf 75s autopkgtest [00:22:08]: testbed dpkg architecture: armhf 77s autopkgtest [00:22:10]: testbed apt version: 2.7.12 77s autopkgtest [00:22:10]: @@@@@@@@@@@@@@@@@@@@ test bed setup 79s Get:1 http://ftpmaster.internal/ubuntu noble-proposed InRelease [117 kB] 79s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/restricted Sources [6540 B] 79s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/multiverse Sources [53.9 kB] 79s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/universe Sources [3780 kB] 80s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/main Sources [499 kB] 80s Get:6 http://ftpmaster.internal/ubuntu noble-proposed/main armhf Packages [628 kB] 80s Get:7 http://ftpmaster.internal/ubuntu noble-proposed/main armhf c-n-f Metadata [2492 B] 80s Get:8 http://ftpmaster.internal/ubuntu noble-proposed/restricted armhf Packages [1372 B] 80s Get:9 http://ftpmaster.internal/ubuntu noble-proposed/restricted armhf c-n-f Metadata [116 B] 80s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/universe armhf Packages [3767 kB] 80s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/universe armhf c-n-f Metadata [7776 B] 80s Get:12 http://ftpmaster.internal/ubuntu noble-proposed/multiverse armhf Packages [46.5 kB] 80s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/multiverse armhf c-n-f Metadata [116 B] 86s Fetched 8910 kB in 2s (3681 kB/s) 87s Reading package lists... 93s Get:1 http://ports.ubuntu.com/ubuntu-ports noble-proposed InRelease [117 kB] 94s Get:2 http://ports.ubuntu.com/ubuntu-ports noble-proposed/main armhf Packages [629 kB] 94s Get:3 http://ports.ubuntu.com/ubuntu-ports noble-proposed/main armhf c-n-f Metadata [2492 B] 94s Get:4 http://ports.ubuntu.com/ubuntu-ports noble-proposed/universe armhf Packages [3802 kB] 94s Get:5 http://ports.ubuntu.com/ubuntu-ports noble-proposed/universe armhf c-n-f Metadata [7776 B] 94s Get:6 http://ports.ubuntu.com/ubuntu-ports noble-proposed/restricted armhf Packages [1372 B] 94s Get:7 http://ports.ubuntu.com/ubuntu-ports noble-proposed/restricted armhf c-n-f Metadata [116 B] 95s Get:8 http://ports.ubuntu.com/ubuntu-ports noble-proposed/multiverse armhf Packages [46.5 kB] 95s Get:9 http://ports.ubuntu.com/ubuntu-ports noble-proposed/multiverse armhf c-n-f Metadata [116 B] 101s Fetched 4607 kB in 2s (2436 kB/s) 101s Reading package lists... 111s tee: /proc/self/fd/2: Permission denied 145s Hit:1 http://ftpmaster.internal/ubuntu noble InRelease 145s Hit:2 http://ftpmaster.internal/ubuntu noble-updates InRelease 145s Hit:3 http://ports.ubuntu.com/ubuntu-ports noble-proposed InRelease 145s Hit:4 http://ftpmaster.internal/ubuntu noble-security InRelease 145s Hit:5 http://ports.ubuntu.com/ubuntu-ports noble InRelease 145s Hit:6 http://ftpmaster.internal/ubuntu noble-proposed InRelease 145s Hit:7 http://ports.ubuntu.com/ubuntu-ports noble-updates InRelease 145s Hit:8 http://ports.ubuntu.com/ubuntu-ports noble-backports InRelease 145s Hit:9 http://ports.ubuntu.com/ubuntu-ports noble-security InRelease 161s Reading package lists... 161s Reading package lists... 162s Building dependency tree... 162s Reading state information... 163s Calculating upgrade... 164s The following packages were automatically installed and are no longer required: 164s linux-headers-6.8.0-11 python3-lib2to3 164s Use 'apt autoremove' to remove them. 166s The following packages will be REMOVED: 166s libapt-pkg6.0 libarchive13 libatm1 libcurl3-gnutls libcurl4 libdb5.3 libelf1 166s libext2fs2 libgdbm-compat4 libgdbm6 libglib2.0-0 libgnutls30 libgpgme11 166s libhogweed6 libmagic1 libnetplan0 libnettle8 libnpth0 libnvme1 libparted2 166s libpcap0.8 libperl5.38 libpng16-16 libpsl5 libreadline8 libreiserfscore0 166s libssl3 libtirpc3 libuv1 linux-headers-6.8.0-11-generic python3-distutils 166s The following NEW packages will be installed: 166s libapt-pkg6.0t64 libarchive13t64 libatm1t64 libcurl3t64-gnutls libcurl4t64 166s libdb5.3t64 libelf1t64 libext2fs2t64 libgdbm-compat4t64 libgdbm6t64 166s libglib2.0-0t64 libgnutls30t64 libgpgme11t64 libhogweed6t64 libmagic1t64 166s libnetplan1 libnettle8t64 libnpth0t64 libnvme1t64 libparted2t64 166s libpcap0.8t64 libperl5.38t64 libpng16-16t64 libpsl5t64 libreadline8t64 166s libreiserfscore0t64 libssl3t64 libtirpc3t64 libuv1t64 linux-headers-6.8.0-20 166s linux-headers-6.8.0-20-generic xdg-user-dirs 166s The following packages have been kept back: 166s multipath-tools 166s The following packages will be upgraded: 166s apparmor apt apt-utils bind9-dnsutils bind9-host bind9-libs binutils 166s binutils-arm-linux-gnueabihf binutils-common bolt bsdextrautils bsdutils 166s btrfs-progs coreutils cryptsetup-bin curl dbus dbus-bin dbus-daemon 166s dbus-session-bus-common dbus-system-bus-common dbus-user-session debianutils 166s dhcpcd-base dirmngr dmsetup dpkg dpkg-dev e2fsprogs e2fsprogs-l10n eject 166s fdisk file ftp fwupd gawk gcc-13-base gcc-14-base gir1.2-girepository-2.0 166s gir1.2-glib-2.0 gnupg gnupg-l10n gnupg-utils gpg gpg-agent gpg-wks-client 166s gpgconf gpgsm gpgv groff-base ibverbs-providers inetutils-telnet info 166s initramfs-tools initramfs-tools-bin initramfs-tools-core install-info 166s iproute2 jq keyboxd kmod kpartx krb5-locales libapparmor1 libaudit-common 166s libaudit1 libbinutils libblkid1 libblockdev-crypto3 libblockdev-fs3 166s libblockdev-loop3 libblockdev-mdraid3 libblockdev-nvme3 libblockdev-part3 166s libblockdev-swap3 libblockdev-utils3 libblockdev3 libbpf1 libbrotli1 libbsd0 166s libc-bin libc6 libcap-ng0 libcom-err2 libcryptsetup12 libctf-nobfd0 libctf0 166s libdbus-1-3 libdebconfclient0 libdevmapper1.02.1 libdpkg-perl 166s libevent-core-2.1-7 libexpat1 libfdisk1 libfido2-1 libftdi1-2 libfwupd2 166s libgcc-s1 libgirepository-1.0-1 libglib2.0-data libgssapi-krb5-2 166s libgudev-1.0-0 libgusb2 libibverbs1 libjcat1 libjq1 libjson-glib-1.0-0 166s libjson-glib-1.0-common libk5crypto3 libkmod2 libkrb5-3 libkrb5support0 166s libldap-common libldap2 liblocale-gettext-perl liblzma5 libmagic-mgc 166s libmbim-glib4 libmbim-proxy libmm-glib0 libmount1 libnghttp2-14 libnsl2 166s libnss-systemd libpam-modules libpam-modules-bin libpam-runtime 166s libpam-systemd libpam0g libplymouth5 libpolkit-agent-1-0 166s libpolkit-gobject-1-0 libpython3-stdlib libpython3.11-minimal 166s libpython3.11-stdlib libpython3.12-minimal libpython3.12-stdlib libqmi-glib5 166s libqmi-proxy libqrtr-glib0 librtmp1 libsasl2-2 libsasl2-modules 166s libsasl2-modules-db libseccomp2 libselinux1 libsemanage-common libsemanage2 166s libsframe1 libslang2 libsmartcols1 libsqlite3-0 libss2 libssh-4 libstdc++6 166s libsystemd-shared libsystemd0 libtext-charwidth-perl libtext-iconv-perl 166s libtirpc-common libudev1 libudisks2-0 libusb-1.0-0 libuuid1 libvolume-key1 166s libxml2 libxmlb2 libxmuu1 linux-headers-generic locales logsave lshw lsof 166s man-db mount mtr-tiny netplan-generator netplan.io openssh-client 166s openssh-server openssh-sftp-server openssl parted perl perl-base 166s perl-modules-5.38 pinentry-curses plymouth plymouth-theme-ubuntu-text psmisc 166s python-apt-common python3 python3-apt python3-cryptography python3-dbus 166s python3-gdbm python3-gi python3-lib2to3 python3-markupsafe python3-minimal 166s python3-netplan python3-pkg-resources python3-pyrsistent python3-setuptools 166s python3-typing-extensions python3-yaml python3.11 python3.11-minimal 166s python3.12 python3.12-minimal readline-common rsync shared-mime-info sudo 166s systemd systemd-dev systemd-resolved systemd-sysv systemd-timesyncd tcpdump 166s telnet tnftp ubuntu-minimal ubuntu-pro-client ubuntu-pro-client-l10n 166s ubuntu-standard udev udisks2 usb.ids util-linux uuid-runtime vim-common 166s vim-tiny wget xxd xz-utils zlib1g 166s 237 upgraded, 32 newly installed, 31 to remove and 1 not upgraded. 166s Need to get 106 MB of archives. 166s After this operation, 84.4 MB of additional disk space will be used. 166s Get:1 http://ftpmaster.internal/ubuntu noble-proposed/main armhf bsdutils armhf 1:2.39.3-9ubuntu2 [102 kB] 167s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gcc-14-base armhf 14-20240315-1ubuntu1 [47.0 kB] 167s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libgcc-s1 armhf 14-20240315-1ubuntu1 [41.5 kB] 167s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libstdc++6 armhf 14-20240315-1ubuntu1 [714 kB] 167s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libc6 armhf 2.39-0ubuntu6 [2827 kB] 167s Get:6 http://ftpmaster.internal/ubuntu noble-proposed/main armhf openssl armhf 3.0.13-0ubuntu2 [975 kB] 167s Get:7 http://ftpmaster.internal/ubuntu noble-proposed/main armhf zlib1g armhf 1:1.3.dfsg-3.1ubuntu1 [49.2 kB] 167s Get:8 http://ftpmaster.internal/ubuntu noble-proposed/main armhf librtmp1 armhf 2.4+20151223.gitfa8646d.1-2build6 [51.3 kB] 167s Get:9 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3.12 armhf 3.12.2-4build3 [645 kB] 167s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libexpat1 armhf 2.6.1-2 [65.9 kB] 167s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3.12-minimal armhf 3.12.2-4build3 [1942 kB] 167s Get:12 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpython3.12-stdlib armhf 3.12.2-4build3 [1906 kB] 167s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpython3.12-minimal armhf 3.12.2-4build3 [816 kB] 167s Get:14 http://ftpmaster.internal/ubuntu noble-proposed/main armhf parted armhf 3.6-3.1build2 [39.4 kB] 167s Get:15 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libblkid1 armhf 2.39.3-9ubuntu2 [160 kB] 167s Get:16 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libselinux1 armhf 3.5-2ubuntu1 [70.9 kB] 167s Get:17 http://ftpmaster.internal/ubuntu noble-proposed/main armhf systemd-dev all 255.4-1ubuntu5 [103 kB] 167s Get:18 http://ftpmaster.internal/ubuntu noble-proposed/main armhf systemd-timesyncd armhf 255.4-1ubuntu5 [36.0 kB] 167s Get:19 http://ftpmaster.internal/ubuntu noble-proposed/main armhf dbus-session-bus-common all 1.14.10-4ubuntu2 [80.3 kB] 167s Get:20 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libaudit-common all 1:3.1.2-2.1 [5674 B] 167s Get:21 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libcap-ng0 armhf 0.8.4-2build1 [13.5 kB] 167s Get:22 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libaudit1 armhf 1:3.1.2-2.1 [44.3 kB] 167s Get:23 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpam0g armhf 1.5.3-5ubuntu3 [62.0 kB] 167s Get:24 http://ftpmaster.internal/ubuntu noble-proposed/main armhf liblzma5 armhf 5.6.0-0.2 [117 kB] 167s Get:25 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libldap2 armhf 2.6.7+dfsg-1~exp1ubuntu6 [172 kB] 167s Get:26 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libudisks2-0 armhf 2.10.1-6 [143 kB] 167s Get:27 http://ftpmaster.internal/ubuntu noble-proposed/main armhf udisks2 armhf 2.10.1-6 [276 kB] 167s Get:28 http://ftpmaster.internal/ubuntu noble-proposed/main armhf shared-mime-info armhf 2.4-1build1 [470 kB] 167s Get:29 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gir1.2-girepository-2.0 armhf 1.79.1-1ubuntu6 [24.8 kB] 167s Get:30 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gir1.2-glib-2.0 armhf 2.79.3-3ubuntu5 [182 kB] 167s Get:31 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libgirepository-1.0-1 armhf 1.79.1-1ubuntu6 [106 kB] 167s Get:32 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-gi armhf 3.47.0-3build1 [219 kB] 167s Get:33 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-dbus armhf 1.3.2-5build2 [94.7 kB] 167s Get:34 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libgpgme11t64 armhf 1.18.0-4.1ubuntu3 [120 kB] 167s Get:35 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libvolume-key1 armhf 0.3.12-7build1 [38.4 kB] 167s Get:36 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libnetplan1 armhf 1.0-1 [113 kB] 167s Get:37 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-netplan armhf 1.0-1 [22.5 kB] 167s Get:38 http://ftpmaster.internal/ubuntu noble-proposed/main armhf netplan-generator armhf 1.0-1 [58.7 kB] 167s Get:39 http://ftpmaster.internal/ubuntu noble-proposed/main armhf initramfs-tools-bin armhf 0.142ubuntu22 [20.1 kB] 167s Get:40 http://ftpmaster.internal/ubuntu noble-proposed/main armhf initramfs-tools-core all 0.142ubuntu22 [50.0 kB] 167s Get:41 http://ftpmaster.internal/ubuntu noble/main armhf ubuntu-minimal armhf 1.536build1 [10.7 kB] 167s Get:42 http://ftpmaster.internal/ubuntu noble-proposed/main armhf initramfs-tools all 0.142ubuntu22 [9056 B] 167s Get:43 http://ftpmaster.internal/ubuntu noble-proposed/main armhf netplan.io armhf 1.0-1 [64.3 kB] 167s Get:44 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libxmlb2 armhf 0.3.15-1build1 [57.0 kB] 167s Get:45 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libqrtr-glib0 armhf 1.2.2-1ubuntu3 [15.4 kB] 167s Get:46 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libqmi-glib5 armhf 1.35.2-0ubuntu1 [908 kB] 167s Get:47 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libqmi-proxy armhf 1.35.2-0ubuntu1 [5732 B] 167s Get:48 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpolkit-agent-1-0 armhf 124-1ubuntu1 [15.3 kB] 167s Get:49 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpolkit-gobject-1-0 armhf 124-1ubuntu1 [44.1 kB] 168s Get:50 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libglib2.0-0t64 armhf 2.79.3-3ubuntu5 [1414 kB] 168s Get:51 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libjcat1 armhf 0.2.0-2build2 [30.4 kB] 168s Get:52 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libarchive13t64 armhf 3.7.2-1.1ubuntu2 [330 kB] 168s Get:53 http://ftpmaster.internal/ubuntu noble-proposed/main armhf fwupd armhf 1.9.15-1 [4349 kB] 168s Get:54 http://ftpmaster.internal/ubuntu noble-proposed/main armhf ubuntu-pro-client-l10n armhf 31.2 [19.4 kB] 168s Get:55 http://ftpmaster.internal/ubuntu noble-proposed/main armhf ubuntu-pro-client armhf 31.2 [216 kB] 168s Get:56 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3.11 armhf 3.11.8-1build4 [589 kB] 168s Get:57 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3.11-minimal armhf 3.11.8-1build4 [1795 kB] 168s Get:58 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpython3.11-minimal armhf 3.11.8-1build4 [826 kB] 168s Get:59 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libsasl2-modules-db armhf 2.1.28+dfsg1-4ubuntu4 [19.2 kB] 168s Get:60 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libtext-iconv-perl armhf 1.7-8build2 [12.7 kB] 168s Get:61 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libtext-charwidth-perl armhf 0.04-11build2 [8962 B] 168s Get:62 http://ftpmaster.internal/ubuntu noble-proposed/main armhf perl-base armhf 5.38.2-3.2 [1671 kB] 168s Get:63 http://ftpmaster.internal/ubuntu noble-proposed/main armhf liblocale-gettext-perl armhf 1.07-6ubuntu3 [15.0 kB] 168s Get:64 http://ftpmaster.internal/ubuntu noble-proposed/main armhf perl-modules-5.38 all 5.38.2-3.2 [3110 kB] 168s Get:65 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-gdbm armhf 3.12.2-3ubuntu2 [17.1 kB] 168s Get:66 http://ftpmaster.internal/ubuntu noble-proposed/main armhf man-db armhf 2.12.0-3build4 [1196 kB] 168s Get:67 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libgdbm6t64 armhf 1.23-5.1 [30.3 kB] 168s Get:68 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libgdbm-compat4t64 armhf 1.23-5.1 [6208 B] 168s Get:69 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libperl5.38t64 armhf 5.38.2-3.2 [4101 kB] 168s Get:70 http://ftpmaster.internal/ubuntu noble-proposed/main armhf perl armhf 5.38.2-3.2 [231 kB] 168s Get:71 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libdb5.3t64 armhf 5.3.28+dfsg2-5build1 [661 kB] 168s Get:72 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpython3.11-stdlib armhf 3.11.8-1build4 [1810 kB] 168s Get:73 http://ftpmaster.internal/ubuntu noble-proposed/main armhf keyboxd armhf 2.4.4-2ubuntu15 [111 kB] 168s Get:74 http://ftpmaster.internal/ubuntu noble/main armhf libnpth0t64 armhf 1.6-3.1 [6940 B] 168s Get:75 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gpgv armhf 2.4.4-2ubuntu15 [224 kB] 168s Get:76 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gpg armhf 2.4.4-2ubuntu15 [524 kB] 168s Get:77 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gpg-wks-client armhf 2.4.4-2ubuntu15 [87.4 kB] 168s Get:78 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gnupg-utils armhf 2.4.4-2ubuntu15 [158 kB] 168s Get:79 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gpg-agent armhf 2.4.4-2ubuntu15 [235 kB] 168s Get:80 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gpgsm armhf 2.4.4-2ubuntu15 [241 kB] 168s Get:81 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libreadline8t64 armhf 8.2-3.1 [129 kB] 168s Get:82 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gawk armhf 1:5.2.1-2build2 [415 kB] 168s Get:83 http://ftpmaster.internal/ubuntu noble-proposed/main armhf fdisk armhf 2.39.3-9ubuntu2 [135 kB] 168s Get:84 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gpgconf armhf 2.4.4-2ubuntu15 [115 kB] 168s Get:85 http://ftpmaster.internal/ubuntu noble-proposed/main armhf dirmngr armhf 2.4.4-2ubuntu15 [346 kB] 168s Get:86 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gnupg all 2.4.4-2ubuntu15 [359 kB] 168s Get:87 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-apt armhf 2.7.6build1 [162 kB] 168s Get:88 http://ftpmaster.internal/ubuntu noble-proposed/main armhf apt-utils armhf 2.7.13ubuntu1 [210 kB] 168s Get:89 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libapt-pkg6.0t64 armhf 2.7.13ubuntu1 [986 kB] 168s Get:90 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libnettle8t64 armhf 3.9.1-2.2 [187 kB] 168s Get:91 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libhogweed6t64 armhf 3.9.1-2.2 [187 kB] 168s Get:92 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libgnutls30t64 armhf 3.8.3-1.1ubuntu2 [1046 kB] 168s Get:93 http://ftpmaster.internal/ubuntu noble-proposed/main armhf apt armhf 2.7.13ubuntu1 [1367 kB] 168s Get:94 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libcurl3t64-gnutls armhf 8.5.0-2ubuntu7 [290 kB] 168s Get:95 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libfwupd2 armhf 1.9.15-1 [123 kB] 168s Get:96 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpsl5t64 armhf 0.21.2-1.1 [55.7 kB] 168s Get:97 http://ftpmaster.internal/ubuntu noble-proposed/main armhf wget armhf 1.21.4-1ubuntu2 [317 kB] 168s Get:98 http://ftpmaster.internal/ubuntu noble-proposed/main armhf tnftp armhf 20230507-2build1 [98.6 kB] 168s Get:99 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpcap0.8t64 armhf 1.10.4-4.1ubuntu1 [137 kB] 168s Get:100 http://ftpmaster.internal/ubuntu noble-proposed/main armhf tcpdump armhf 4.99.4-3ubuntu2 [425 kB] 168s Get:101 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libsystemd-shared armhf 255.4-1ubuntu5 [2009 kB] 169s Get:102 http://ftpmaster.internal/ubuntu noble-proposed/main armhf systemd-resolved armhf 255.4-1ubuntu5 [289 kB] 169s Get:103 http://ftpmaster.internal/ubuntu noble-proposed/main armhf sudo armhf 1.9.15p5-3ubuntu3 [936 kB] 169s Get:104 http://ftpmaster.internal/ubuntu noble-proposed/main armhf rsync armhf 3.2.7-1build1 [413 kB] 169s Get:105 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-cryptography armhf 41.0.7-4build2 [788 kB] 169s Get:106 http://ftpmaster.internal/ubuntu noble-proposed/main armhf openssh-sftp-server armhf 1:9.6p1-3ubuntu11 [35.5 kB] 169s Get:107 http://ftpmaster.internal/ubuntu noble-proposed/main armhf openssh-client armhf 1:9.6p1-3ubuntu11 [890 kB] 169s Get:108 http://ftpmaster.internal/ubuntu noble-proposed/main armhf openssh-server armhf 1:9.6p1-3ubuntu11 [503 kB] 169s Get:109 http://ftpmaster.internal/ubuntu noble-proposed/main armhf linux-headers-6.8.0-20 all 6.8.0-20.20 [13.6 MB] 170s Get:110 http://ftpmaster.internal/ubuntu noble-proposed/main armhf linux-headers-6.8.0-20-generic armhf 6.8.0-20.20 [1287 kB] 170s Get:111 http://ftpmaster.internal/ubuntu noble-proposed/main armhf linux-headers-generic armhf 6.8.0-20.20+1 [9610 B] 170s Get:112 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libssl3t64 armhf 3.0.13-0ubuntu2 [1558 kB] 170s Get:113 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libudev1 armhf 255.4-1ubuntu5 [166 kB] 170s Get:114 http://ftpmaster.internal/ubuntu noble-proposed/main armhf systemd armhf 255.4-1ubuntu5 [3502 kB] 170s Get:115 http://ftpmaster.internal/ubuntu noble-proposed/main armhf udev armhf 255.4-1ubuntu5 [1852 kB] 170s Get:116 http://ftpmaster.internal/ubuntu noble-proposed/main armhf systemd-sysv armhf 255.4-1ubuntu5 [11.9 kB] 170s Get:117 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libnss-systemd armhf 255.4-1ubuntu5 [148 kB] 170s Get:118 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpam-systemd armhf 255.4-1ubuntu5 [216 kB] 170s Get:119 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libsystemd0 armhf 255.4-1ubuntu5 [410 kB] 170s Get:120 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpam-modules-bin armhf 1.5.3-5ubuntu3 [47.0 kB] 170s Get:121 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpam-modules armhf 1.5.3-5ubuntu3 [261 kB] 170s Get:122 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpam-runtime all 1.5.3-5ubuntu3 [40.8 kB] 170s Get:123 http://ftpmaster.internal/ubuntu noble-proposed/main armhf dbus-user-session armhf 1.14.10-4ubuntu2 [9962 B] 170s Get:124 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libapparmor1 armhf 4.0.0-beta3-0ubuntu2 [45.0 kB] 170s Get:125 http://ftpmaster.internal/ubuntu noble-proposed/main armhf dbus-bin armhf 1.14.10-4ubuntu2 [37.1 kB] 170s Get:126 http://ftpmaster.internal/ubuntu noble-proposed/main armhf dbus-system-bus-common all 1.14.10-4ubuntu2 [81.5 kB] 170s Get:127 http://ftpmaster.internal/ubuntu noble-proposed/main armhf dbus armhf 1.14.10-4ubuntu2 [28.1 kB] 170s Get:128 http://ftpmaster.internal/ubuntu noble-proposed/main armhf dbus-daemon armhf 1.14.10-4ubuntu2 [109 kB] 170s Get:129 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libdbus-1-3 armhf 1.14.10-4ubuntu2 [190 kB] 170s Get:130 http://ftpmaster.internal/ubuntu noble-proposed/main armhf kmod armhf 31+20240202-2ubuntu4 [91.8 kB] 170s Get:131 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libkmod2 armhf 31+20240202-2ubuntu4 [44.9 kB] 170s Get:132 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libmount1 armhf 2.39.3-9ubuntu2 [171 kB] 170s Get:133 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libseccomp2 armhf 2.5.5-1ubuntu2 [49.5 kB] 170s Get:134 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libuuid1 armhf 2.39.3-9ubuntu2 [34.4 kB] 170s Get:135 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libcryptsetup12 armhf 2:2.7.0-1ubuntu2 [238 kB] 171s Get:136 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libfdisk1 armhf 2.39.3-9ubuntu2 [196 kB] 171s Get:137 http://ftpmaster.internal/ubuntu noble-proposed/main armhf mount armhf 2.39.3-9ubuntu2 [134 kB] 171s Get:138 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libdevmapper1.02.1 armhf 2:1.02.185-3ubuntu2 [135 kB] 171s Get:139 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libparted2t64 armhf 3.6-3.1build2 [143 kB] 171s Get:140 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libsqlite3-0 armhf 3.45.1-1ubuntu1 [599 kB] 171s Get:141 http://ftpmaster.internal/ubuntu noble-proposed/main armhf pinentry-curses armhf 1.2.1-3ubuntu4 [36.7 kB] 171s Get:142 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libsmartcols1 armhf 2.39.3-9ubuntu2 [117 kB] 171s Get:143 http://ftpmaster.internal/ubuntu noble-proposed/main armhf readline-common all 8.2-3.1 [56.4 kB] 171s Get:144 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-yaml armhf 6.0.1-2build1 [117 kB] 171s Get:145 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python-apt-common all 2.7.6build1 [19.8 kB] 171s Get:146 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-setuptools all 68.1.2-2ubuntu1 [396 kB] 171s Get:147 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-pkg-resources all 68.1.2-2ubuntu1 [168 kB] 171s Get:148 http://ftpmaster.internal/ubuntu noble-proposed/main armhf dpkg armhf 1.22.6ubuntu4 [1229 kB] 171s Get:149 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-minimal armhf 3.12.2-0ubuntu1 [27.1 kB] 171s Get:150 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3 armhf 3.12.2-0ubuntu1 [24.1 kB] 171s Get:151 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpython3-stdlib armhf 3.12.2-0ubuntu1 [9802 B] 171s Get:152 http://ftpmaster.internal/ubuntu noble-proposed/main armhf bsdextrautils armhf 2.39.3-9ubuntu2 [78.7 kB] 171s Get:153 http://ftpmaster.internal/ubuntu noble-proposed/main armhf groff-base armhf 1.23.0-3build1 [946 kB] 171s Get:154 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libsasl2-2 armhf 2.1.28+dfsg1-4ubuntu4 [49.7 kB] 171s Get:155 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libblockdev-utils3 armhf 3.1.0-1build1 [16.9 kB] 171s Get:156 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libblockdev-crypto3 armhf 3.1.0-1build1 [20.3 kB] 171s Get:157 http://ftpmaster.internal/ubuntu noble-proposed/main armhf logsave armhf 1.47.0-2.4~exp1ubuntu2 [21.9 kB] 171s Get:158 http://ftpmaster.internal/ubuntu noble-proposed/main armhf dhcpcd-base armhf 1:10.0.6-1ubuntu2 [186 kB] 171s Get:159 http://ftpmaster.internal/ubuntu noble-proposed/main armhf eject armhf 2.39.3-9ubuntu2 [43.2 kB] 171s Get:160 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libbpf1 armhf 1:1.3.0-2build1 [146 kB] 171s Get:161 http://ftpmaster.internal/ubuntu noble-proposed/main armhf iproute2 armhf 6.1.0-1ubuntu5 [1060 kB] 171s Get:162 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libelf1t64 armhf 0.190-1.1build2 [49.9 kB] 171s Get:163 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libtirpc-common all 1.3.4+ds-1.1 [8018 B] 171s Get:164 http://ftpmaster.internal/ubuntu noble-proposed/main armhf lsof armhf 4.95.0-1build2 [248 kB] 171s Get:165 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libnsl2 armhf 1.3.0-3build2 [36.5 kB] 171s Get:166 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libgssapi-krb5-2 armhf 1.20.1-5.1build3 [119 kB] 171s Get:167 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libkrb5-3 armhf 1.20.1-5.1build3 [321 kB] 171s Get:168 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libkrb5support0 armhf 1.20.1-5.1build3 [31.4 kB] 171s Get:169 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libk5crypto3 armhf 1.20.1-5.1build3 [78.6 kB] 171s Get:170 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libcom-err2 armhf 1.47.0-2.4~exp1ubuntu2 [21.9 kB] 171s Get:171 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libtirpc3t64 armhf 1.3.4+ds-1.1 [73.2 kB] 171s Get:172 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libc-bin armhf 2.39-0ubuntu6 [530 kB] 171s Get:173 http://ftpmaster.internal/ubuntu noble-proposed/main armhf locales all 2.39-0ubuntu6 [4232 kB] 171s Get:174 http://ftpmaster.internal/ubuntu noble-proposed/main armhf vim-tiny armhf 2:9.1.0016-1ubuntu5 [665 kB] 171s Get:175 http://ftpmaster.internal/ubuntu noble-proposed/main armhf vim-common all 2:9.1.0016-1ubuntu5 [385 kB] 171s Get:176 http://ftpmaster.internal/ubuntu noble-proposed/main armhf e2fsprogs-l10n all 1.47.0-2.4~exp1ubuntu2 [5996 B] 171s Get:177 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libblockdev-fs3 armhf 3.1.0-1build1 [34.4 kB] 171s Get:178 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libreiserfscore0t64 armhf 1:3.6.27-7.1 [66.2 kB] 171s Get:179 http://ftpmaster.internal/ubuntu noble-proposed/main armhf btrfs-progs armhf 6.6.3-1.1build1 [852 kB] 171s Get:180 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libext2fs2t64 armhf 1.47.0-2.4~exp1ubuntu2 [201 kB] 171s Get:181 http://ftpmaster.internal/ubuntu noble-proposed/main armhf e2fsprogs armhf 1.47.0-2.4~exp1ubuntu2 [571 kB] 171s Get:182 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libblockdev-loop3 armhf 3.1.0-1build1 [6502 B] 171s Get:183 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libblockdev-mdraid3 armhf 3.1.0-1build1 [13.3 kB] 171s Get:184 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libblockdev-nvme3 armhf 3.1.0-1build1 [17.5 kB] 171s Get:185 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libnvme1t64 armhf 1.8-3 [67.5 kB] 171s Get:186 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libblockdev-part3 armhf 3.1.0-1build1 [16.4 kB] 171s Get:187 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libblockdev-swap3 armhf 3.1.0-1build1 [8894 B] 171s Get:188 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libblockdev3 armhf 3.1.0-1build1 [42.9 kB] 171s Get:189 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libgudev-1.0-0 armhf 1:238-3ubuntu2 [13.6 kB] 171s Get:190 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libxml2 armhf 2.9.14+dfsg-1.3ubuntu2 [595 kB] 171s Get:191 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libmbim-proxy armhf 1.31.2-0ubuntu2 [5748 B] 171s Get:192 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libmbim-glib4 armhf 1.31.2-0ubuntu2 [216 kB] 171s Get:193 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libjson-glib-1.0-common all 1.8.0-2build1 [4210 B] 171s Get:194 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libjson-glib-1.0-0 armhf 1.8.0-2build1 [61.2 kB] 171s Get:195 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libusb-1.0-0 armhf 2:1.0.27-1 [48.7 kB] 171s Get:196 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libgusb2 armhf 0.4.8-1build1 [34.6 kB] 171s Get:197 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libmm-glib0 armhf 1.23.4-0ubuntu1 [214 kB] 171s Get:198 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libbrotli1 armhf 1.1.0-2build1 [319 kB] 172s Get:199 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libnghttp2-14 armhf 1.59.0-1build1 [68.1 kB] 172s Get:200 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libssh-4 armhf 0.10.6-2build1 [169 kB] 172s Get:201 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libibverbs1 armhf 50.0-2build1 [57.9 kB] 172s Get:202 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libfido2-1 armhf 1.14.0-1build1 [75.8 kB] 172s Get:203 http://ftpmaster.internal/ubuntu noble-proposed/main armhf coreutils armhf 9.4-3ubuntu3 [1280 kB] 172s Get:204 http://ftpmaster.internal/ubuntu noble-proposed/main armhf debianutils armhf 5.17 [88.9 kB] 172s Get:205 http://ftpmaster.internal/ubuntu noble-proposed/main armhf util-linux armhf 2.39.3-9ubuntu2 [1216 kB] 172s Get:206 http://ftpmaster.internal/ubuntu noble-proposed/main armhf curl armhf 8.5.0-2ubuntu7 [219 kB] 172s Get:207 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libcurl4t64 armhf 8.5.0-2ubuntu7 [296 kB] 173s Get:208 http://ftpmaster.internal/ubuntu noble-proposed/main armhf file armhf 1:5.45-3 [21.1 kB] 173s Get:209 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libmagic-mgc armhf 1:5.45-3 [307 kB] 173s Get:210 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libmagic1t64 armhf 1:5.45-3 [81.4 kB] 173s Get:211 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libplymouth5 armhf 24.004.60-1ubuntu5 [140 kB] 173s Get:212 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpng16-16t64 armhf 1.6.43-3 [166 kB] 173s Get:213 http://ftpmaster.internal/ubuntu noble-proposed/main armhf bind9-host armhf 1:9.18.24-0ubuntu3 [47.4 kB] 173s Get:214 http://ftpmaster.internal/ubuntu noble-proposed/main armhf bind9-dnsutils armhf 1:9.18.24-0ubuntu3 [149 kB] 173s Get:215 http://ftpmaster.internal/ubuntu noble-proposed/main armhf bind9-libs armhf 1:9.18.24-0ubuntu3 [1148 kB] 173s Get:216 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libuv1t64 armhf 1.48.0-1.1 [82.9 kB] 173s Get:217 http://ftpmaster.internal/ubuntu noble-proposed/main armhf uuid-runtime armhf 2.39.3-9ubuntu2 [41.7 kB] 173s Get:218 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libdebconfclient0 armhf 0.271ubuntu2 [10.8 kB] 173s Get:219 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libsemanage-common all 3.5-1build4 [10.1 kB] 173s Get:220 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libsemanage2 armhf 3.5-1build4 [84.5 kB] 173s Get:221 http://ftpmaster.internal/ubuntu noble-proposed/main armhf install-info armhf 7.1-3build1 [60.5 kB] 173s Get:222 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gcc-13-base armhf 13.2.0-19ubuntu1 [47.7 kB] 173s Get:223 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libss2 armhf 1.47.0-2.4~exp1ubuntu2 [14.7 kB] 173s Get:224 http://ftpmaster.internal/ubuntu noble-proposed/main armhf dmsetup armhf 2:1.02.185-3ubuntu2 [81.1 kB] 173s Get:225 http://ftpmaster.internal/ubuntu noble-proposed/main armhf krb5-locales all 1.20.1-5.1build3 [13.8 kB] 173s Get:226 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libbsd0 armhf 0.12.1-1 [36.6 kB] 173s Get:227 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libglib2.0-data all 2.79.3-3ubuntu5 [46.6 kB] 173s Get:228 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libslang2 armhf 2.3.3-3build1 [478 kB] 173s Get:229 http://ftpmaster.internal/ubuntu noble/main armhf xdg-user-dirs armhf 0.18-1 [17.3 kB] 173s Get:230 http://ftpmaster.internal/ubuntu noble-proposed/main armhf xxd armhf 2:9.1.0016-1ubuntu5 [62.4 kB] 173s Get:231 http://ftpmaster.internal/ubuntu noble-proposed/main armhf apparmor armhf 4.0.0-beta3-0ubuntu2 [562 kB] 173s Get:232 http://ftpmaster.internal/ubuntu noble-proposed/main armhf ftp all 20230507-2build1 [4724 B] 173s Get:233 http://ftpmaster.internal/ubuntu noble-proposed/main armhf inetutils-telnet armhf 2:2.5-3ubuntu3 [90.7 kB] 173s Get:234 http://ftpmaster.internal/ubuntu noble-proposed/main armhf info armhf 7.1-3build1 [127 kB] 173s Get:235 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libxmuu1 armhf 2:1.1.3-3build1 [8004 B] 173s Get:236 http://ftpmaster.internal/ubuntu noble-proposed/main armhf lshw armhf 02.19.git.2021.06.19.996aaad9c7-2build2 [310 kB] 173s Get:237 http://ftpmaster.internal/ubuntu noble-proposed/main armhf mtr-tiny armhf 0.95-1.1build1 [51.7 kB] 173s Get:238 http://ftpmaster.internal/ubuntu noble-proposed/main armhf plymouth-theme-ubuntu-text armhf 24.004.60-1ubuntu5 [9826 B] 173s Get:239 http://ftpmaster.internal/ubuntu noble-proposed/main armhf plymouth armhf 24.004.60-1ubuntu5 [143 kB] 173s Get:240 http://ftpmaster.internal/ubuntu noble-proposed/main armhf psmisc armhf 23.7-1 [176 kB] 173s Get:241 http://ftpmaster.internal/ubuntu noble-proposed/main armhf telnet all 0.17+2.5-3ubuntu3 [3682 B] 173s Get:242 http://ftpmaster.internal/ubuntu noble-proposed/main armhf xz-utils armhf 5.6.0-0.2 [271 kB] 173s Get:243 http://ftpmaster.internal/ubuntu noble/main armhf ubuntu-standard armhf 1.536build1 [10.7 kB] 173s Get:244 http://ftpmaster.internal/ubuntu noble-proposed/main armhf usb.ids all 2024.03.18-1 [223 kB] 173s Get:245 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libctf-nobfd0 armhf 2.42-4ubuntu1 [88.0 kB] 173s Get:246 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libctf0 armhf 2.42-4ubuntu1 [87.7 kB] 173s Get:247 http://ftpmaster.internal/ubuntu noble-proposed/main armhf binutils-arm-linux-gnueabihf armhf 2.42-4ubuntu1 [2925 kB] 174s Get:248 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libbinutils armhf 2.42-4ubuntu1 [464 kB] 174s Get:249 http://ftpmaster.internal/ubuntu noble-proposed/main armhf binutils armhf 2.42-4ubuntu1 [3078 B] 174s Get:250 http://ftpmaster.internal/ubuntu noble-proposed/main armhf binutils-common armhf 2.42-4ubuntu1 [217 kB] 174s Get:251 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libsframe1 armhf 2.42-4ubuntu1 [13.1 kB] 174s Get:252 http://ftpmaster.internal/ubuntu noble-proposed/main armhf bolt armhf 0.9.6-2build1 [138 kB] 174s Get:253 http://ftpmaster.internal/ubuntu noble-proposed/main armhf cryptsetup-bin armhf 2:2.7.0-1ubuntu2 [214 kB] 174s Get:254 http://ftpmaster.internal/ubuntu noble-proposed/main armhf dpkg-dev all 1.22.6ubuntu4 [1074 kB] 174s Get:255 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libdpkg-perl all 1.22.6ubuntu4 [268 kB] 174s Get:256 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gnupg-l10n all 2.4.4-2ubuntu15 [65.8 kB] 174s Get:257 http://ftpmaster.internal/ubuntu noble-proposed/main armhf ibverbs-providers armhf 50.0-2build1 [27.4 kB] 174s Get:258 http://ftpmaster.internal/ubuntu noble-proposed/main armhf jq armhf 1.7.1-3 [65.2 kB] 174s Get:259 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libjq1 armhf 1.7.1-3 [156 kB] 174s Get:260 http://ftpmaster.internal/ubuntu noble/main armhf libatm1t64 armhf 1:2.5.1-5.1 [20.0 kB] 174s Get:261 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libevent-core-2.1-7 armhf 2.1.12-stable-9build1 [82.3 kB] 174s Get:262 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libftdi1-2 armhf 1.5-6build4 [25.7 kB] 174s Get:263 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libldap-common all 2.6.7+dfsg-1~exp1ubuntu6 [31.3 kB] 174s Get:264 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libsasl2-modules armhf 2.1.28+dfsg1-4ubuntu4 [61.4 kB] 174s Get:265 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-lib2to3 all 3.12.2-3ubuntu2 [79.3 kB] 174s Get:266 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-markupsafe armhf 2.1.5-1build1 [12.1 kB] 174s Get:267 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-pyrsistent armhf 0.20.0-1build1 [53.0 kB] 174s Get:268 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-typing-extensions all 4.10.0-1 [60.7 kB] 174s Get:269 http://ftpmaster.internal/ubuntu noble-proposed/main armhf kpartx armhf 0.9.4-5ubuntu5 [31.4 kB] 177s Preconfiguring packages ... 177s Fetched 106 MB in 8s (13.9 MB/s) 177s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58620 files and directories currently installed.) 177s Preparing to unpack .../bsdutils_1%3a2.39.3-9ubuntu2_armhf.deb ... 177s Unpacking bsdutils (1:2.39.3-9ubuntu2) over (1:2.39.3-6ubuntu2) ... 177s Setting up bsdutils (1:2.39.3-9ubuntu2) ... 178s (Reading database ... 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(Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58612 files and directories currently installed.) 183s Preparing to unpack .../libpam0g_1.5.3-5ubuntu3_armhf.deb ... 183s Unpacking libpam0g:armhf (1.5.3-5ubuntu3) over (1.5.2-9.1ubuntu3) ... 183s Setting up libpam0g:armhf (1.5.3-5ubuntu3) ... 183s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58612 files and directories currently installed.) 183s Preparing to unpack .../liblzma5_5.6.0-0.2_armhf.deb ... 183s Unpacking liblzma5:armhf (5.6.0-0.2) over (5.4.5-0.3) ... 183s Setting up liblzma5:armhf (5.6.0-0.2) ... 183s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58612 files and directories currently installed.) 183s Preparing to unpack .../0-libldap2_2.6.7+dfsg-1~exp1ubuntu6_armhf.deb ... 183s Unpacking libldap2:armhf (2.6.7+dfsg-1~exp1ubuntu6) over (2.6.7+dfsg-1~exp1ubuntu1) ... 183s Preparing to unpack .../1-libudisks2-0_2.10.1-6_armhf.deb ... 183s Unpacking libudisks2-0:armhf (2.10.1-6) over (2.10.1-1ubuntu2) ... 183s Preparing to unpack .../2-udisks2_2.10.1-6_armhf.deb ... 183s Unpacking udisks2 (2.10.1-6) over (2.10.1-1ubuntu2) ... 183s Preparing to unpack .../3-shared-mime-info_2.4-1build1_armhf.deb ... 183s Unpacking shared-mime-info (2.4-1build1) over (2.4-1) ... 183s Preparing to unpack .../4-gir1.2-girepository-2.0_1.79.1-1ubuntu6_armhf.deb ... 183s Unpacking gir1.2-girepository-2.0:armhf (1.79.1-1ubuntu6) over (1.79.1-1) ... 184s Preparing to unpack .../5-gir1.2-glib-2.0_2.79.3-3ubuntu5_armhf.deb ... 184s Unpacking gir1.2-glib-2.0:armhf (2.79.3-3ubuntu5) over (2.79.2-1~ubuntu1) ... 184s Preparing to unpack .../6-libgirepository-1.0-1_1.79.1-1ubuntu6_armhf.deb ... 184s Unpacking libgirepository-1.0-1:armhf (1.79.1-1ubuntu6) over (1.79.1-1) ... 184s Preparing to unpack .../7-python3-gi_3.47.0-3build1_armhf.deb ... 184s Unpacking python3-gi (3.47.0-3build1) over (3.47.0-3) ... 184s Preparing to unpack .../8-python3-dbus_1.3.2-5build2_armhf.deb ... 185s Unpacking python3-dbus (1.3.2-5build2) over (1.3.2-5build1) ... 185s dpkg: libgpgme11:armhf: dependency problems, but removing anyway as you requested: 185s libvolume-key1:armhf depends on libgpgme11 (>= 1.4.1). 185s libjcat1:armhf depends on libgpgme11 (>= 1.2.0). 185s 185s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58609 files and directories currently installed.) 185s Removing libgpgme11:armhf (1.18.0-4ubuntu1) ... 185s Selecting previously unselected package libgpgme11t64:armhf. 185s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58603 files and directories currently installed.) 185s Preparing to unpack .../00-libgpgme11t64_1.18.0-4.1ubuntu3_armhf.deb ... 185s Unpacking libgpgme11t64:armhf (1.18.0-4.1ubuntu3) ... 185s Preparing to unpack .../01-libvolume-key1_0.3.12-7build1_armhf.deb ... 185s Unpacking libvolume-key1:armhf (0.3.12-7build1) over (0.3.12-5build2) ... 185s Selecting previously unselected package libnetplan1:armhf. 185s Preparing to unpack .../02-libnetplan1_1.0-1_armhf.deb ... 185s Unpacking libnetplan1:armhf (1.0-1) ... 185s Preparing to unpack .../03-python3-netplan_1.0-1_armhf.deb ... 185s Unpacking python3-netplan (1.0-1) over (0.107.1-3) ... 185s Preparing to unpack .../04-netplan-generator_1.0-1_armhf.deb ... 185s Adding 'diversion of /lib/systemd/system-generators/netplan to /lib/systemd/system-generators/netplan.usr-is-merged by netplan-generator' 185s Unpacking netplan-generator (1.0-1) over (0.107.1-3) ... 185s Preparing to unpack .../05-initramfs-tools-bin_0.142ubuntu22_armhf.deb ... 185s Unpacking initramfs-tools-bin (0.142ubuntu22) over (0.142ubuntu20) ... 185s Preparing to unpack .../06-initramfs-tools-core_0.142ubuntu22_all.deb ... 185s Unpacking initramfs-tools-core (0.142ubuntu22) over (0.142ubuntu20) ... 185s Preparing to unpack .../07-ubuntu-minimal_1.536build1_armhf.deb ... 185s Unpacking ubuntu-minimal (1.536build1) over (1.536) ... 185s Preparing to unpack .../08-initramfs-tools_0.142ubuntu22_all.deb ... 185s Unpacking initramfs-tools (0.142ubuntu22) over (0.142ubuntu20) ... 185s Preparing to unpack .../09-netplan.io_1.0-1_armhf.deb ... 185s Unpacking netplan.io (1.0-1) over (0.107.1-3) ... 186s Preparing to unpack .../10-libxmlb2_0.3.15-1build1_armhf.deb ... 186s Unpacking libxmlb2:armhf (0.3.15-1build1) over (0.3.15-1) ... 186s Preparing to unpack .../11-libqrtr-glib0_1.2.2-1ubuntu3_armhf.deb ... 186s Unpacking libqrtr-glib0:armhf (1.2.2-1ubuntu3) over (1.2.2-1ubuntu2) ... 186s Preparing to unpack .../12-libqmi-glib5_1.35.2-0ubuntu1_armhf.deb ... 186s Unpacking libqmi-glib5:armhf (1.35.2-0ubuntu1) over (1.34.0-2) ... 186s Preparing to unpack .../13-libqmi-proxy_1.35.2-0ubuntu1_armhf.deb ... 186s Unpacking libqmi-proxy (1.35.2-0ubuntu1) over (1.34.0-2) ... 186s Preparing to unpack .../14-libpolkit-agent-1-0_124-1ubuntu1_armhf.deb ... 186s Unpacking libpolkit-agent-1-0:armhf (124-1ubuntu1) over (124-1) ... 186s Preparing to unpack .../15-libpolkit-gobject-1-0_124-1ubuntu1_armhf.deb ... 186s Unpacking libpolkit-gobject-1-0:armhf (124-1ubuntu1) over (124-1) ... 186s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58617 files and directories currently installed.) 186s Removing libnetplan0:armhf (0.107.1-3) ... 186s dpkg: libglib2.0-0:armhf: dependency problems, but removing anyway as you requested: 186s libmm-glib0:armhf depends on libglib2.0-0 (>= 2.62.0). 186s libmbim-proxy depends on libglib2.0-0 (>= 2.56). 186s libmbim-glib4:armhf depends on libglib2.0-0 (>= 2.56). 186s libjson-glib-1.0-0:armhf depends on libglib2.0-0 (>= 2.75.3). 186s libjcat1:armhf depends on libglib2.0-0 (>= 2.75.3). 186s libgusb2:armhf depends on libglib2.0-0 (>= 2.75.3). 186s libgudev-1.0-0:armhf depends on libglib2.0-0 (>= 2.38.0). 186s libfwupd2:armhf depends on libglib2.0-0 (>= 2.79.0). 186s libblockdev3:armhf depends on libglib2.0-0 (>= 2.42.2). 186s libblockdev-utils3:armhf depends on libglib2.0-0 (>= 2.75.3). 186s libblockdev-swap3:armhf depends on libglib2.0-0 (>= 2.42.2). 186s libblockdev-part3:armhf depends on libglib2.0-0 (>= 2.42.2). 186s libblockdev-nvme3:armhf depends on libglib2.0-0 (>= 2.42.2). 186s libblockdev-mdraid3:armhf depends on libglib2.0-0 (>= 2.42.2). 186s libblockdev-loop3:armhf depends on libglib2.0-0 (>= 2.42.2). 186s libblockdev-fs3:armhf depends on libglib2.0-0 (>= 2.42.2). 186s libblockdev-crypto3:armhf depends on libglib2.0-0 (>= 2.42.2). 186s fwupd depends on libglib2.0-0 (>= 2.79.0). 186s bolt depends on libglib2.0-0 (>= 2.56.0). 186s 186s Removing libglib2.0-0:armhf (2.79.2-1~ubuntu1) ... 186s Selecting previously unselected package libglib2.0-0t64:armhf. 186s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58588 files and directories currently installed.) 186s Preparing to unpack .../libglib2.0-0t64_2.79.3-3ubuntu5_armhf.deb ... 186s libglib2.0-0t64.preinst: Removing /var/lib/dpkg/info/libglib2.0-0:armhf.postrm to avoid loss of /usr/share/glib-2.0/schemas/gschemas.compiled... 186s removed '/var/lib/dpkg/info/libglib2.0-0:armhf.postrm' 186s Unpacking libglib2.0-0t64:armhf (2.79.3-3ubuntu5) ... 186s Preparing to unpack .../libjcat1_0.2.0-2build2_armhf.deb ... 186s Unpacking libjcat1:armhf (0.2.0-2build2) over (0.2.0-2) ... 186s dpkg: libarchive13:armhf: dependency problems, but removing anyway as you requested: 186s fwupd depends on libarchive13 (>= 3.2.1). 186s 186s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58613 files and directories currently installed.) 186s Removing libarchive13:armhf (3.7.2-1ubuntu2) ... 187s Selecting previously unselected package libarchive13t64:armhf. 187s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58607 files and directories currently installed.) 187s Preparing to unpack .../00-libarchive13t64_3.7.2-1.1ubuntu2_armhf.deb ... 187s Unpacking libarchive13t64:armhf (3.7.2-1.1ubuntu2) ... 187s Preparing to unpack .../01-fwupd_1.9.15-1_armhf.deb ... 187s Unpacking fwupd (1.9.15-1) over (1.9.14-1) ... 187s Preparing to unpack .../02-ubuntu-pro-client-l10n_31.2_armhf.deb ... 187s Unpacking ubuntu-pro-client-l10n (31.2) over (31.1) ... 187s Preparing to unpack .../03-ubuntu-pro-client_31.2_armhf.deb ... 187s Unpacking ubuntu-pro-client (31.2) over (31.1) ... 188s Preparing to unpack .../04-python3.11_3.11.8-1build4_armhf.deb ... 188s Unpacking python3.11 (3.11.8-1build4) over (3.11.8-1) ... 188s Preparing to unpack .../05-python3.11-minimal_3.11.8-1build4_armhf.deb ... 188s Unpacking python3.11-minimal (3.11.8-1build4) over (3.11.8-1) ... 188s Preparing to unpack .../06-libpython3.11-minimal_3.11.8-1build4_armhf.deb ... 188s Unpacking libpython3.11-minimal:armhf (3.11.8-1build4) over (3.11.8-1) ... 188s Preparing to unpack .../07-libsasl2-modules-db_2.1.28+dfsg1-4ubuntu4_armhf.deb ... 188s Unpacking libsasl2-modules-db:armhf (2.1.28+dfsg1-4ubuntu4) over (2.1.28+dfsg1-4) ... 188s Preparing to unpack .../08-libtext-iconv-perl_1.7-8build2_armhf.deb ... 188s Unpacking libtext-iconv-perl:armhf (1.7-8build2) over (1.7-8build1) ... 188s Preparing to unpack .../09-libtext-charwidth-perl_0.04-11build2_armhf.deb ... 188s Unpacking libtext-charwidth-perl:armhf (0.04-11build2) over (0.04-11build1) ... 189s Preparing to unpack .../10-perl-base_5.38.2-3.2_armhf.deb ... 189s Unpacking perl-base (5.38.2-3.2) over (5.38.2-3) ... 189s Setting up perl-base (5.38.2-3.2) ... 189s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58614 files and directories currently installed.) 189s Preparing to unpack .../liblocale-gettext-perl_1.07-6ubuntu3_armhf.deb ... 189s Unpacking liblocale-gettext-perl (1.07-6ubuntu3) over (1.07-6build1) ... 189s Preparing to unpack .../perl-modules-5.38_5.38.2-3.2_all.deb ... 189s Unpacking perl-modules-5.38 (5.38.2-3.2) over (5.38.2-3) ... 190s Preparing to unpack .../python3-gdbm_3.12.2-3ubuntu2_armhf.deb ... 190s Unpacking python3-gdbm:armhf (3.12.2-3ubuntu2) over (3.11.5-1) ... 190s Preparing to unpack .../man-db_2.12.0-3build4_armhf.deb ... 190s Unpacking man-db (2.12.0-3build4) over (2.12.0-3) ... 190s dpkg: libgdbm-compat4:armhf: dependency problems, but removing anyway as you requested: 190s libperl5.38:armhf depends on libgdbm-compat4 (>= 1.18-3). 190s 190s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58614 files and directories currently installed.) 190s Removing libgdbm-compat4:armhf (1.23-5) ... 190s dpkg: libgdbm6:armhf: dependency problems, but removing anyway as you requested: 190s libperl5.38:armhf depends on libgdbm6 (>= 1.21). 190s 190s Removing libgdbm6:armhf (1.23-5) ... 191s Selecting previously unselected package libgdbm6t64:armhf. 191s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58604 files and directories currently installed.) 191s Preparing to unpack .../libgdbm6t64_1.23-5.1_armhf.deb ... 191s Unpacking libgdbm6t64:armhf (1.23-5.1) ... 191s Selecting previously unselected package libgdbm-compat4t64:armhf. 191s Preparing to unpack .../libgdbm-compat4t64_1.23-5.1_armhf.deb ... 191s Unpacking libgdbm-compat4t64:armhf (1.23-5.1) ... 191s dpkg: libperl5.38:armhf: dependency problems, but removing anyway as you requested: 191s perl depends on libperl5.38 (= 5.38.2-3). 191s 191s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58616 files and directories currently installed.) 191s Removing libperl5.38:armhf (5.38.2-3) ... 191s Selecting previously unselected package libperl5.38t64:armhf. 191s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58097 files and directories currently installed.) 191s Preparing to unpack .../libperl5.38t64_5.38.2-3.2_armhf.deb ... 191s Unpacking libperl5.38t64:armhf (5.38.2-3.2) ... 191s Preparing to unpack .../perl_5.38.2-3.2_armhf.deb ... 191s Unpacking perl (5.38.2-3.2) over (5.38.2-3) ... 191s dpkg: libdb5.3:armhf: dependency problems, but removing anyway as you requested: 191s libpython3.11-stdlib:armhf depends on libdb5.3. 191s libpam-modules:armhf depends on libdb5.3. 191s iproute2 depends on libdb5.3. 191s apt-utils depends on libdb5.3. 191s 191s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58616 files and directories currently installed.) 191s Removing libdb5.3:armhf (5.3.28+dfsg2-4) ... 191s Selecting previously unselected package libdb5.3t64:armhf. 192s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58610 files and directories currently installed.) 192s Preparing to unpack .../libdb5.3t64_5.3.28+dfsg2-5build1_armhf.deb ... 192s Unpacking libdb5.3t64:armhf (5.3.28+dfsg2-5build1) ... 192s Preparing to unpack .../libpython3.11-stdlib_3.11.8-1build4_armhf.deb ... 192s Unpacking libpython3.11-stdlib:armhf (3.11.8-1build4) over (3.11.8-1) ... 192s Preparing to unpack .../keyboxd_2.4.4-2ubuntu15_armhf.deb ... 192s Unpacking keyboxd (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 192s dpkg: libnpth0:armhf: dependency problems, but removing anyway as you requested: 192s gpgv depends on libnpth0 (>= 0.90). 192s gpgsm depends on libnpth0 (>= 0.90). 192s gpg-agent depends on libnpth0 (>= 0.90). 192s gpg depends on libnpth0 (>= 0.90). 192s dirmngr depends on libnpth0 (>= 0.90). 192s 192s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58614 files and directories currently installed.) 192s Removing libnpth0:armhf (1.6-3build2) ... 192s Selecting previously unselected package libnpth0t64:armhf. 192s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58609 files and directories currently installed.) 192s Preparing to unpack .../libnpth0t64_1.6-3.1_armhf.deb ... 192s Unpacking libnpth0t64:armhf (1.6-3.1) ... 192s Setting up libnpth0t64:armhf (1.6-3.1) ... 192s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58615 files and directories currently installed.) 192s Preparing to unpack .../gpgv_2.4.4-2ubuntu15_armhf.deb ... 192s Unpacking gpgv (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 192s Setting up gpgv (2.4.4-2ubuntu15) ... 193s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58615 files and directories currently installed.) 193s Preparing to unpack .../gpg_2.4.4-2ubuntu15_armhf.deb ... 193s Unpacking gpg (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 193s Preparing to unpack .../gpg-wks-client_2.4.4-2ubuntu15_armhf.deb ... 193s Unpacking gpg-wks-client (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 193s Preparing to unpack .../gnupg-utils_2.4.4-2ubuntu15_armhf.deb ... 193s Unpacking gnupg-utils (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 193s Preparing to unpack .../gpg-agent_2.4.4-2ubuntu15_armhf.deb ... 193s Unpacking gpg-agent (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 193s Preparing to unpack .../gpgsm_2.4.4-2ubuntu15_armhf.deb ... 193s Unpacking gpgsm (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 193s dpkg: libreadline8:armhf: dependency problems, but removing anyway as you requested: 193s gpgconf depends on libreadline8 (>= 6.0). 193s gawk depends on libreadline8 (>= 6.0). 193s fdisk depends on libreadline8 (>= 6.0). 193s 193s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58615 files and directories currently installed.) 193s Removing libreadline8:armhf (8.2-3) ... 193s Selecting previously unselected package libreadline8t64:armhf. 193s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58603 files and directories currently installed.) 193s Preparing to unpack .../libreadline8t64_8.2-3.1_armhf.deb ... 193s Adding 'diversion of /lib/arm-linux-gnueabihf/libhistory.so.8 to /lib/arm-linux-gnueabihf/libhistory.so.8.usr-is-merged by libreadline8t64' 193s Adding 'diversion of /lib/arm-linux-gnueabihf/libhistory.so.8.2 to /lib/arm-linux-gnueabihf/libhistory.so.8.2.usr-is-merged by libreadline8t64' 193s Adding 'diversion of /lib/arm-linux-gnueabihf/libreadline.so.8 to /lib/arm-linux-gnueabihf/libreadline.so.8.usr-is-merged by libreadline8t64' 193s Adding 'diversion of /lib/arm-linux-gnueabihf/libreadline.so.8.2 to /lib/arm-linux-gnueabihf/libreadline.so.8.2.usr-is-merged by libreadline8t64' 193s Unpacking libreadline8t64:armhf (8.2-3.1) ... 193s Setting up libreadline8t64:armhf (8.2-3.1) ... 193s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58623 files and directories currently installed.) 193s Preparing to unpack .../0-gawk_1%3a5.2.1-2build2_armhf.deb ... 193s Unpacking gawk (1:5.2.1-2build2) over (1:5.2.1-2) ... 193s Preparing to unpack .../1-fdisk_2.39.3-9ubuntu2_armhf.deb ... 193s Unpacking fdisk (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 194s Preparing to unpack .../2-gpgconf_2.4.4-2ubuntu15_armhf.deb ... 194s Unpacking gpgconf (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 194s Preparing to unpack .../3-dirmngr_2.4.4-2ubuntu15_armhf.deb ... 194s Unpacking dirmngr (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 194s Preparing to unpack .../4-gnupg_2.4.4-2ubuntu15_all.deb ... 194s Unpacking gnupg (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 194s Preparing to unpack .../5-python3-apt_2.7.6build1_armhf.deb ... 194s Unpacking python3-apt (2.7.6build1) over (2.7.6) ... 194s Preparing to unpack .../6-apt-utils_2.7.13ubuntu1_armhf.deb ... 194s Unpacking apt-utils (2.7.13ubuntu1) over (2.7.12) ... 194s dpkg: libapt-pkg6.0:armhf: dependency problems, but removing anyway as you requested: 194s apt depends on libapt-pkg6.0 (>= 2.7.12). 194s 194s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58621 files and directories currently installed.) 194s Removing libapt-pkg6.0:armhf (2.7.12) ... 194s dpkg: libnettle8:armhf: dependency problems, but removing anyway as you requested: 194s libhogweed6:armhf depends on libnettle8. 194s libgnutls30:armhf depends on libnettle8 (>= 3.9~). 194s libcurl3-gnutls:armhf depends on libnettle8. 194s 194s Removing libnettle8:armhf (3.9.1-2) ... 194s Selecting previously unselected package libapt-pkg6.0t64:armhf. 194s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58565 files and directories currently installed.) 194s Preparing to unpack .../libapt-pkg6.0t64_2.7.13ubuntu1_armhf.deb ... 194s Unpacking libapt-pkg6.0t64:armhf (2.7.13ubuntu1) ... 194s Setting up libapt-pkg6.0t64:armhf (2.7.13ubuntu1) ... 195s Selecting previously unselected package libnettle8t64:armhf. 195s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58615 files and directories currently installed.) 195s Preparing to unpack .../libnettle8t64_3.9.1-2.2_armhf.deb ... 195s Unpacking libnettle8t64:armhf (3.9.1-2.2) ... 195s Setting up libnettle8t64:armhf (3.9.1-2.2) ... 195s dpkg: libhogweed6:armhf: dependency problems, but removing anyway as you requested: 195s libgnutls30:armhf depends on libhogweed6 (>= 3.6). 195s 195s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58623 files and directories currently installed.) 195s Removing libhogweed6:armhf (3.9.1-2) ... 195s Selecting previously unselected package libhogweed6t64:armhf. 195s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58618 files and directories currently installed.) 195s Preparing to unpack .../libhogweed6t64_3.9.1-2.2_armhf.deb ... 195s Unpacking libhogweed6t64:armhf (3.9.1-2.2) ... 195s Setting up libhogweed6t64:armhf (3.9.1-2.2) ... 195s dpkg: libgnutls30:armhf: dependency problems, but removing anyway as you requested: 195s libcurl3-gnutls:armhf depends on libgnutls30 (>= 3.8.2). 195s apt depends on libgnutls30 (>= 3.8.1). 195s 195s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58624 files and directories currently installed.) 195s Removing libgnutls30:armhf (3.8.3-1ubuntu1) ... 195s Selecting previously unselected package libgnutls30t64:armhf. 195s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58615 files and directories currently installed.) 195s Preparing to unpack .../libgnutls30t64_3.8.3-1.1ubuntu2_armhf.deb ... 195s Unpacking libgnutls30t64:armhf (3.8.3-1.1ubuntu2) ... 195s Setting up libgnutls30t64:armhf (3.8.3-1.1ubuntu2) ... 195s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58643 files and directories currently installed.) 195s Preparing to unpack .../apt_2.7.13ubuntu1_armhf.deb ... 195s Unpacking apt (2.7.13ubuntu1) over (2.7.12) ... 196s Setting up apt (2.7.13ubuntu1) ... 197s dpkg: libcurl3-gnutls:armhf: dependency problems, but removing anyway as you requested: 197s libfwupd2:armhf depends on libcurl3-gnutls (>= 7.63.0). 197s 197s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58643 files and directories currently installed.) 197s Removing libcurl3-gnutls:armhf (8.5.0-2ubuntu2) ... 197s Selecting previously unselected package libcurl3t64-gnutls:armhf. 197s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58636 files and directories currently installed.) 197s Preparing to unpack .../libcurl3t64-gnutls_8.5.0-2ubuntu7_armhf.deb ... 197s Unpacking libcurl3t64-gnutls:armhf (8.5.0-2ubuntu7) ... 197s Preparing to unpack .../libfwupd2_1.9.15-1_armhf.deb ... 197s Unpacking libfwupd2:armhf (1.9.15-1) over (1.9.14-1) ... 197s dpkg: libpsl5:armhf: dependency problems, but removing anyway as you requested: 197s wget depends on libpsl5 (>= 0.16.0). 197s libcurl4:armhf depends on libpsl5 (>= 0.16.0). 197s 197s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58643 files and directories currently installed.) 197s Removing libpsl5:armhf (0.21.2-1build1) ... 197s Selecting previously unselected package libpsl5t64:armhf. 197s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58638 files and directories currently installed.) 197s Preparing to unpack .../libpsl5t64_0.21.2-1.1_armhf.deb ... 197s Unpacking libpsl5t64:armhf (0.21.2-1.1) ... 197s Preparing to unpack .../wget_1.21.4-1ubuntu2_armhf.deb ... 197s Unpacking wget (1.21.4-1ubuntu2) over (1.21.4-1ubuntu1) ... 197s Preparing to unpack .../tnftp_20230507-2build1_armhf.deb ... 197s Unpacking tnftp (20230507-2build1) over (20230507-2) ... 197s dpkg: libpcap0.8:armhf: dependency problems, but removing anyway as you requested: 197s tcpdump depends on libpcap0.8 (>= 1.9.1). 197s 198s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58644 files and directories currently installed.) 198s Removing libpcap0.8:armhf (1.10.4-4ubuntu3) ... 198s Selecting previously unselected package libpcap0.8t64:armhf. 198s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58633 files and directories currently installed.) 198s Preparing to unpack .../00-libpcap0.8t64_1.10.4-4.1ubuntu1_armhf.deb ... 198s Unpacking libpcap0.8t64:armhf (1.10.4-4.1ubuntu1) ... 198s Preparing to unpack .../01-tcpdump_4.99.4-3ubuntu2_armhf.deb ... 198s Unpacking tcpdump (4.99.4-3ubuntu2) over (4.99.4-3ubuntu1) ... 198s Preparing to unpack .../02-libsystemd-shared_255.4-1ubuntu5_armhf.deb ... 198s Unpacking libsystemd-shared:armhf (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 198s Preparing to unpack .../03-systemd-resolved_255.4-1ubuntu5_armhf.deb ... 198s Unpacking systemd-resolved (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 198s Preparing to unpack .../04-sudo_1.9.15p5-3ubuntu3_armhf.deb ... 198s Unpacking sudo (1.9.15p5-3ubuntu3) over (1.9.15p5-3ubuntu1) ... 198s Preparing to unpack .../05-rsync_3.2.7-1build1_armhf.deb ... 198s Unpacking rsync (3.2.7-1build1) over (3.2.7-1) ... 198s Preparing to unpack .../06-python3-cryptography_41.0.7-4build2_armhf.deb ... 198s Unpacking python3-cryptography (41.0.7-4build2) over (41.0.7-3) ... 199s Preparing to unpack .../07-openssh-sftp-server_1%3a9.6p1-3ubuntu11_armhf.deb ... 199s Unpacking openssh-sftp-server (1:9.6p1-3ubuntu11) over (1:9.6p1-3ubuntu2) ... 199s Preparing to unpack .../08-openssh-client_1%3a9.6p1-3ubuntu11_armhf.deb ... 199s Unpacking openssh-client (1:9.6p1-3ubuntu11) over (1:9.6p1-3ubuntu2) ... 199s Preparing to unpack .../09-openssh-server_1%3a9.6p1-3ubuntu11_armhf.deb ... 199s Unpacking openssh-server (1:9.6p1-3ubuntu11) over (1:9.6p1-3ubuntu2) ... 199s Selecting previously unselected package linux-headers-6.8.0-20. 199s Preparing to unpack .../10-linux-headers-6.8.0-20_6.8.0-20.20_all.deb ... 199s Unpacking linux-headers-6.8.0-20 (6.8.0-20.20) ... 206s Selecting previously unselected package linux-headers-6.8.0-20-generic. 206s Preparing to unpack .../11-linux-headers-6.8.0-20-generic_6.8.0-20.20_armhf.deb ... 206s Unpacking linux-headers-6.8.0-20-generic (6.8.0-20.20) ... 210s Preparing to unpack .../12-linux-headers-generic_6.8.0-20.20+1_armhf.deb ... 210s Unpacking linux-headers-generic (6.8.0-20.20+1) over (6.8.0-11.11+1) ... 210s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 89796 files and directories currently installed.) 210s Removing linux-headers-6.8.0-11-generic (6.8.0-11.11) ... 211s dpkg: libssl3:armhf: dependency problems, but removing anyway as you requested: 211s systemd depends on libssl3 (>= 3.0.0). 211s libssh-4:armhf depends on libssl3 (>= 3.0.0). 211s libsasl2-modules:armhf depends on libssl3 (>= 3.0.0). 211s libsasl2-2:armhf depends on libssl3 (>= 3.0.0). 211s libnvme1 depends on libssl3 (>= 3.0.0). 211s libkrb5-3:armhf depends on libssl3 (>= 3.0.0). 211s libkmod2:armhf depends on libssl3 (>= 3.0.0). 211s libfido2-1:armhf depends on libssl3 (>= 3.0.0). 211s libcurl4:armhf depends on libssl3 (>= 3.0.0). 211s libcryptsetup12:armhf depends on libssl3 (>= 3.0.0). 211s kmod depends on libssl3 (>= 3.0.0). 211s dhcpcd-base depends on libssl3 (>= 3.0.0). 211s bind9-libs:armhf depends on libssl3 (>= 3.0.0). 211s 211s Removing libssl3:armhf (3.0.10-1ubuntu4) ... 211s Selecting previously unselected package libssl3t64:armhf. 211s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78646 files and directories currently installed.) 211s Preparing to unpack .../libssl3t64_3.0.13-0ubuntu2_armhf.deb ... 211s Unpacking libssl3t64:armhf (3.0.13-0ubuntu2) ... 211s Setting up libssl3t64:armhf (3.0.13-0ubuntu2) ... 211s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78659 files and directories currently installed.) 211s Preparing to unpack .../libudev1_255.4-1ubuntu5_armhf.deb ... 211s Unpacking libudev1:armhf (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 212s Setting up libudev1:armhf (255.4-1ubuntu5) ... 212s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78659 files and directories currently installed.) 212s Preparing to unpack .../systemd_255.4-1ubuntu5_armhf.deb ... 212s Unpacking systemd (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 212s Preparing to unpack .../udev_255.4-1ubuntu5_armhf.deb ... 212s Unpacking udev (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 213s Preparing to unpack .../libsystemd0_255.4-1ubuntu5_armhf.deb ... 213s Unpacking libsystemd0:armhf (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 213s Setting up libsystemd0:armhf (255.4-1ubuntu5) ... 213s Setting up libsystemd-shared:armhf (255.4-1ubuntu5) ... 213s Setting up systemd-dev (255.4-1ubuntu5) ... 213s Setting up systemd (255.4-1ubuntu5) ... 214s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78659 files and directories currently installed.) 214s Preparing to unpack .../systemd-sysv_255.4-1ubuntu5_armhf.deb ... 214s Unpacking systemd-sysv (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 214s Preparing to unpack .../libnss-systemd_255.4-1ubuntu5_armhf.deb ... 214s Unpacking libnss-systemd:armhf (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 214s Preparing to unpack .../libpam-systemd_255.4-1ubuntu5_armhf.deb ... 214s Unpacking libpam-systemd:armhf (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 214s Preparing to unpack .../libpam-modules-bin_1.5.3-5ubuntu3_armhf.deb ... 214s Unpacking libpam-modules-bin (1.5.3-5ubuntu3) over (1.5.2-9.1ubuntu3) ... 214s Setting up libpam-modules-bin (1.5.3-5ubuntu3) ... 215s pam_namespace.service is a disabled or a static unit not running, not starting it. 215s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78659 files and directories currently installed.) 215s Preparing to unpack .../libpam-modules_1.5.3-5ubuntu3_armhf.deb ... 215s Unpacking libpam-modules:armhf (1.5.3-5ubuntu3) over (1.5.2-9.1ubuntu3) ... 215s Setting up libpam-modules:armhf (1.5.3-5ubuntu3) ... 215s Installing new version of config file /etc/security/namespace.init ... 215s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78657 files and directories currently installed.) 215s Preparing to unpack .../libpam-runtime_1.5.3-5ubuntu3_all.deb ... 215s Unpacking libpam-runtime (1.5.3-5ubuntu3) over (1.5.2-9.1ubuntu3) ... 215s Setting up libpam-runtime (1.5.3-5ubuntu3) ... 216s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78657 files and directories currently installed.) 216s Preparing to unpack .../0-dbus-user-session_1.14.10-4ubuntu2_armhf.deb ... 216s Unpacking dbus-user-session (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 216s Preparing to unpack .../1-libapparmor1_4.0.0-beta3-0ubuntu2_armhf.deb ... 216s Unpacking libapparmor1:armhf (4.0.0-beta3-0ubuntu2) over (4.0.0~alpha4-0ubuntu1) ... 216s Preparing to unpack .../2-dbus-bin_1.14.10-4ubuntu2_armhf.deb ... 216s Unpacking dbus-bin (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 216s Preparing to unpack .../3-dbus-system-bus-common_1.14.10-4ubuntu2_all.deb ... 216s Unpacking dbus-system-bus-common (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 216s Preparing to unpack .../4-dbus_1.14.10-4ubuntu2_armhf.deb ... 216s Unpacking dbus (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 216s Preparing to unpack .../5-dbus-daemon_1.14.10-4ubuntu2_armhf.deb ... 216s Unpacking dbus-daemon (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 216s Preparing to unpack .../6-libdbus-1-3_1.14.10-4ubuntu2_armhf.deb ... 216s Unpacking libdbus-1-3:armhf (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 216s Preparing to unpack .../7-kmod_31+20240202-2ubuntu4_armhf.deb ... 216s Unpacking kmod (31+20240202-2ubuntu4) over (30+20230601-2ubuntu1) ... 216s dpkg: warning: unable to delete old directory '/lib/modprobe.d': Directory not empty 216s Preparing to unpack .../8-libkmod2_31+20240202-2ubuntu4_armhf.deb ... 216s Unpacking libkmod2:armhf (31+20240202-2ubuntu4) over (30+20230601-2ubuntu1) ... 216s Preparing to unpack .../9-libmount1_2.39.3-9ubuntu2_armhf.deb ... 216s Unpacking libmount1:armhf (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 217s Setting up libmount1:armhf (2.39.3-9ubuntu2) ... 217s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78656 files and directories currently installed.) 217s Preparing to unpack .../libseccomp2_2.5.5-1ubuntu2_armhf.deb ... 217s Unpacking libseccomp2:armhf (2.5.5-1ubuntu2) over (2.5.5-1ubuntu1) ... 217s Setting up libseccomp2:armhf (2.5.5-1ubuntu2) ... 217s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78656 files and directories currently installed.) 217s Preparing to unpack .../libuuid1_2.39.3-9ubuntu2_armhf.deb ... 217s Unpacking libuuid1:armhf (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 217s Setting up libuuid1:armhf (2.39.3-9ubuntu2) ... 217s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78656 files and directories currently installed.) 217s Preparing to unpack .../0-libcryptsetup12_2%3a2.7.0-1ubuntu2_armhf.deb ... 217s Unpacking libcryptsetup12:armhf (2:2.7.0-1ubuntu2) over (2:2.7.0-1ubuntu1) ... 217s Preparing to unpack .../1-libfdisk1_2.39.3-9ubuntu2_armhf.deb ... 217s Unpacking libfdisk1:armhf (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 217s Preparing to unpack .../2-mount_2.39.3-9ubuntu2_armhf.deb ... 217s Unpacking mount (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 217s Preparing to unpack .../3-libdevmapper1.02.1_2%3a1.02.185-3ubuntu2_armhf.deb ... 217s Unpacking libdevmapper1.02.1:armhf (2:1.02.185-3ubuntu2) over (2:1.02.185-3ubuntu1) ... 217s Selecting previously unselected package libparted2t64:armhf. 217s Preparing to unpack .../4-libparted2t64_3.6-3.1build2_armhf.deb ... 217s Unpacking libparted2t64:armhf (3.6-3.1build2) ... 217s Preparing to unpack .../5-libsqlite3-0_3.45.1-1ubuntu1_armhf.deb ... 217s Unpacking libsqlite3-0:armhf (3.45.1-1ubuntu1) over (3.45.1-1) ... 218s Preparing to unpack .../6-pinentry-curses_1.2.1-3ubuntu4_armhf.deb ... 218s Unpacking pinentry-curses (1.2.1-3ubuntu4) over (1.2.1-3ubuntu1) ... 218s Preparing to unpack .../7-libsmartcols1_2.39.3-9ubuntu2_armhf.deb ... 218s Unpacking libsmartcols1:armhf (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 218s Setting up libsmartcols1:armhf (2.39.3-9ubuntu2) ... 218s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78663 files and directories currently installed.) 218s Preparing to unpack .../0-readline-common_8.2-3.1_all.deb ... 218s Unpacking readline-common (8.2-3.1) over (8.2-3) ... 218s Preparing to unpack .../1-python3-yaml_6.0.1-2build1_armhf.deb ... 218s Unpacking python3-yaml (6.0.1-2build1) over (6.0.1-2) ... 218s Preparing to unpack .../2-python-apt-common_2.7.6build1_all.deb ... 218s Unpacking python-apt-common (2.7.6build1) over (2.7.6) ... 218s Preparing to unpack .../3-python3-setuptools_68.1.2-2ubuntu1_all.deb ... 218s Unpacking python3-setuptools (68.1.2-2ubuntu1) over (68.1.2-2) ... 219s Preparing to unpack .../4-python3-pkg-resources_68.1.2-2ubuntu1_all.deb ... 219s Unpacking python3-pkg-resources (68.1.2-2ubuntu1) over (68.1.2-2) ... 219s Preparing to unpack .../5-dpkg_1.22.6ubuntu4_armhf.deb ... 219s Unpacking dpkg (1.22.6ubuntu4) over (1.22.4ubuntu5) ... 219s Setting up dpkg (1.22.6ubuntu4) ... 220s Setting up libpython3.12-minimal:armhf (3.12.2-4build3) ... 220s Setting up libexpat1:armhf (2.6.1-2) ... 220s Setting up python3.12-minimal (3.12.2-4build3) ... 222s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78662 files and directories currently installed.) 222s Preparing to unpack .../python3-minimal_3.12.2-0ubuntu1_armhf.deb ... 222s Unpacking python3-minimal (3.12.2-0ubuntu1) over (3.12.1-0ubuntu2) ... 222s Setting up python3-minimal (3.12.2-0ubuntu1) ... 222s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78662 files and directories currently installed.) 222s Preparing to unpack .../00-python3_3.12.2-0ubuntu1_armhf.deb ... 223s Unpacking python3 (3.12.2-0ubuntu1) over (3.12.1-0ubuntu2) ... 223s Preparing to unpack .../01-libpython3-stdlib_3.12.2-0ubuntu1_armhf.deb ... 223s Unpacking libpython3-stdlib:armhf (3.12.2-0ubuntu1) over (3.12.1-0ubuntu2) ... 223s Preparing to unpack .../02-bsdextrautils_2.39.3-9ubuntu2_armhf.deb ... 223s Unpacking bsdextrautils (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 223s Preparing to unpack .../03-groff-base_1.23.0-3build1_armhf.deb ... 223s Unpacking groff-base (1.23.0-3build1) over (1.23.0-3) ... 223s Preparing to unpack .../04-libsasl2-2_2.1.28+dfsg1-4ubuntu4_armhf.deb ... 223s Unpacking libsasl2-2:armhf (2.1.28+dfsg1-4ubuntu4) over (2.1.28+dfsg1-4) ... 223s Preparing to unpack .../05-libblockdev-utils3_3.1.0-1build1_armhf.deb ... 223s Unpacking libblockdev-utils3:armhf (3.1.0-1build1) over (3.1.0-1) ... 223s Preparing to unpack .../06-libblockdev-crypto3_3.1.0-1build1_armhf.deb ... 223s Unpacking libblockdev-crypto3:armhf (3.1.0-1build1) over (3.1.0-1) ... 223s Preparing to unpack .../07-logsave_1.47.0-2.4~exp1ubuntu2_armhf.deb ... 223s Unpacking logsave (1.47.0-2.4~exp1ubuntu2) over (1.47.0-2ubuntu1) ... 223s Preparing to unpack .../08-dhcpcd-base_1%3a10.0.6-1ubuntu2_armhf.deb ... 223s Unpacking dhcpcd-base (1:10.0.6-1ubuntu2) over (1:10.0.6-1ubuntu1) ... 223s Preparing to unpack .../09-eject_2.39.3-9ubuntu2_armhf.deb ... 223s Unpacking eject (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 223s Preparing to unpack .../10-libbpf1_1%3a1.3.0-2build1_armhf.deb ... 223s Unpacking libbpf1:armhf (1:1.3.0-2build1) over (1:1.3.0-2) ... 224s Preparing to unpack .../11-iproute2_6.1.0-1ubuntu5_armhf.deb ... 224s Unpacking iproute2 (6.1.0-1ubuntu5) over (6.1.0-1ubuntu2) ... 224s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78662 files and directories currently installed.) 224s Removing libelf1:armhf (0.190-1) ... 224s Selecting previously unselected package libelf1t64:armhf. 224s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78657 files and directories currently installed.) 224s Preparing to unpack .../libelf1t64_0.190-1.1build2_armhf.deb ... 224s Unpacking libelf1t64:armhf (0.190-1.1build2) ... 224s Preparing to unpack .../libtirpc-common_1.3.4+ds-1.1_all.deb ... 224s Unpacking libtirpc-common (1.3.4+ds-1.1) over (1.3.4+ds-1build1) ... 224s Preparing to unpack .../lsof_4.95.0-1build2_armhf.deb ... 224s Unpacking lsof (4.95.0-1build2) over (4.95.0-1build1) ... 224s Preparing to unpack .../libnsl2_1.3.0-3build2_armhf.deb ... 224s Unpacking libnsl2:armhf (1.3.0-3build2) over (1.3.0-3) ... 224s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78662 files and directories currently installed.) 224s Removing libtirpc3:armhf (1.3.4+ds-1build1) ... 224s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78656 files and directories currently installed.) 224s Preparing to unpack .../0-libgssapi-krb5-2_1.20.1-5.1build3_armhf.deb ... 224s Unpacking libgssapi-krb5-2:armhf (1.20.1-5.1build3) over (1.20.1-5build1) ... 224s Preparing to unpack .../1-libkrb5-3_1.20.1-5.1build3_armhf.deb ... 224s Unpacking libkrb5-3:armhf (1.20.1-5.1build3) over (1.20.1-5build1) ... 225s Preparing to unpack .../2-libkrb5support0_1.20.1-5.1build3_armhf.deb ... 225s Unpacking libkrb5support0:armhf (1.20.1-5.1build3) over (1.20.1-5build1) ... 225s Preparing to unpack .../3-libk5crypto3_1.20.1-5.1build3_armhf.deb ... 225s Unpacking libk5crypto3:armhf (1.20.1-5.1build3) over (1.20.1-5build1) ... 225s Preparing to unpack .../4-libcom-err2_1.47.0-2.4~exp1ubuntu2_armhf.deb ... 225s Unpacking libcom-err2:armhf (1.47.0-2.4~exp1ubuntu2) over (1.47.0-2ubuntu1) ... 225s Selecting previously unselected package libtirpc3t64:armhf. 225s Preparing to unpack .../5-libtirpc3t64_1.3.4+ds-1.1_armhf.deb ... 225s Adding 'diversion of /lib/arm-linux-gnueabihf/libtirpc.so.3 to /lib/arm-linux-gnueabihf/libtirpc.so.3.usr-is-merged by libtirpc3t64' 225s Adding 'diversion of /lib/arm-linux-gnueabihf/libtirpc.so.3.0.0 to /lib/arm-linux-gnueabihf/libtirpc.so.3.0.0.usr-is-merged by libtirpc3t64' 225s Unpacking libtirpc3t64:armhf (1.3.4+ds-1.1) ... 225s Preparing to unpack .../6-libc-bin_2.39-0ubuntu6_armhf.deb ... 225s Unpacking libc-bin (2.39-0ubuntu6) over (2.39-0ubuntu2) ... 225s Setting up libc-bin (2.39-0ubuntu6) ... 225s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78667 files and directories currently installed.) 225s Preparing to unpack .../locales_2.39-0ubuntu6_all.deb ... 225s Unpacking locales (2.39-0ubuntu6) over (2.39-0ubuntu2) ... 226s Preparing to unpack .../vim-tiny_2%3a9.1.0016-1ubuntu5_armhf.deb ... 226s Unpacking vim-tiny (2:9.1.0016-1ubuntu5) over (2:9.1.0016-1ubuntu2) ... 226s Preparing to unpack .../vim-common_2%3a9.1.0016-1ubuntu5_all.deb ... 226s Unpacking vim-common (2:9.1.0016-1ubuntu5) over (2:9.1.0016-1ubuntu2) ... 226s Preparing to unpack .../e2fsprogs-l10n_1.47.0-2.4~exp1ubuntu2_all.deb ... 226s Unpacking e2fsprogs-l10n (1.47.0-2.4~exp1ubuntu2) over (1.47.0-2ubuntu1) ... 226s Preparing to unpack .../libblockdev-fs3_3.1.0-1build1_armhf.deb ... 226s Unpacking libblockdev-fs3:armhf (3.1.0-1build1) over (3.1.0-1) ... 226s dpkg: libreiserfscore0: dependency problems, but removing anyway as you requested: 226s btrfs-progs depends on libreiserfscore0 (>= 1:3.6.27). 226s 226s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78667 files and directories currently installed.) 226s Removing libreiserfscore0 (1:3.6.27-7) ... 226s Selecting previously unselected package libreiserfscore0t64. 226s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78662 files and directories currently installed.) 226s Preparing to unpack .../libreiserfscore0t64_1%3a3.6.27-7.1_armhf.deb ... 226s Unpacking libreiserfscore0t64 (1:3.6.27-7.1) ... 226s Preparing to unpack .../btrfs-progs_6.6.3-1.1build1_armhf.deb ... 226s Unpacking btrfs-progs (6.6.3-1.1build1) over (6.6.3-1.1) ... 227s dpkg: libext2fs2:armhf: dependency problems, but removing anyway as you requested: 227s e2fsprogs depends on libext2fs2 (= 1.47.0-2ubuntu1). 227s 227s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78668 files and directories currently installed.) 227s Removing libext2fs2:armhf (1.47.0-2ubuntu1) ... 227s Selecting previously unselected package libext2fs2t64:armhf. 227s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78661 files and directories currently installed.) 227s Preparing to unpack .../libext2fs2t64_1.47.0-2.4~exp1ubuntu2_armhf.deb ... 227s Adding 'diversion of /lib/arm-linux-gnueabihf/libe2p.so.2 to /lib/arm-linux-gnueabihf/libe2p.so.2.usr-is-merged by libext2fs2t64' 227s Adding 'diversion of /lib/arm-linux-gnueabihf/libe2p.so.2.3 to /lib/arm-linux-gnueabihf/libe2p.so.2.3.usr-is-merged by libext2fs2t64' 227s Adding 'diversion of /lib/arm-linux-gnueabihf/libext2fs.so.2 to /lib/arm-linux-gnueabihf/libext2fs.so.2.usr-is-merged by libext2fs2t64' 227s Adding 'diversion of /lib/arm-linux-gnueabihf/libext2fs.so.2.4 to /lib/arm-linux-gnueabihf/libext2fs.so.2.4.usr-is-merged by libext2fs2t64' 227s Unpacking libext2fs2t64:armhf (1.47.0-2.4~exp1ubuntu2) ... 227s Setting up libcom-err2:armhf (1.47.0-2.4~exp1ubuntu2) ... 227s Setting up libext2fs2t64:armhf (1.47.0-2.4~exp1ubuntu2) ... 227s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78677 files and directories currently installed.) 227s Preparing to unpack .../e2fsprogs_1.47.0-2.4~exp1ubuntu2_armhf.deb ... 227s Unpacking e2fsprogs (1.47.0-2.4~exp1ubuntu2) over (1.47.0-2ubuntu1) ... 227s Preparing to unpack .../libblockdev-loop3_3.1.0-1build1_armhf.deb ... 227s Unpacking libblockdev-loop3:armhf (3.1.0-1build1) over (3.1.0-1) ... 227s Preparing to unpack .../libblockdev-mdraid3_3.1.0-1build1_armhf.deb ... 227s Unpacking libblockdev-mdraid3:armhf (3.1.0-1build1) over (3.1.0-1) ... 227s Preparing to unpack .../libblockdev-nvme3_3.1.0-1build1_armhf.deb ... 227s Unpacking libblockdev-nvme3:armhf (3.1.0-1build1) over (3.1.0-1) ... 227s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78677 files and directories currently installed.) 227s Removing libnvme1 (1.8-2) ... 228s Selecting previously unselected package libnvme1t64. 228s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78670 files and directories currently installed.) 228s Preparing to unpack .../00-libnvme1t64_1.8-3_armhf.deb ... 228s Unpacking libnvme1t64 (1.8-3) ... 228s Preparing to unpack .../01-libblockdev-part3_3.1.0-1build1_armhf.deb ... 228s Unpacking libblockdev-part3:armhf (3.1.0-1build1) over (3.1.0-1) ... 228s Preparing to unpack .../02-libblockdev-swap3_3.1.0-1build1_armhf.deb ... 228s Unpacking libblockdev-swap3:armhf (3.1.0-1build1) over (3.1.0-1) ... 228s Preparing to unpack .../03-libblockdev3_3.1.0-1build1_armhf.deb ... 228s Unpacking libblockdev3:armhf (3.1.0-1build1) over (3.1.0-1) ... 228s Preparing to unpack .../04-libgudev-1.0-0_1%3a238-3ubuntu2_armhf.deb ... 228s Unpacking libgudev-1.0-0:armhf (1:238-3ubuntu2) over (1:238-3) ... 228s Preparing to unpack .../05-libxml2_2.9.14+dfsg-1.3ubuntu2_armhf.deb ... 228s Unpacking libxml2:armhf (2.9.14+dfsg-1.3ubuntu2) over (2.9.14+dfsg-1.3ubuntu1) ... 228s Preparing to unpack .../06-libmbim-proxy_1.31.2-0ubuntu2_armhf.deb ... 228s Unpacking libmbim-proxy (1.31.2-0ubuntu2) over (1.30.0-1) ... 228s Preparing to unpack .../07-libmbim-glib4_1.31.2-0ubuntu2_armhf.deb ... 228s Unpacking libmbim-glib4:armhf (1.31.2-0ubuntu2) over (1.30.0-1) ... 228s Preparing to unpack .../08-libjson-glib-1.0-common_1.8.0-2build1_all.deb ... 228s Unpacking libjson-glib-1.0-common (1.8.0-2build1) over (1.8.0-2) ... 228s Preparing to unpack .../09-libjson-glib-1.0-0_1.8.0-2build1_armhf.deb ... 228s Unpacking libjson-glib-1.0-0:armhf (1.8.0-2build1) over (1.8.0-2) ... 228s Preparing to unpack .../10-libusb-1.0-0_2%3a1.0.27-1_armhf.deb ... 228s Unpacking libusb-1.0-0:armhf (2:1.0.27-1) over (2:1.0.26-1) ... 228s Preparing to unpack .../11-libgusb2_0.4.8-1build1_armhf.deb ... 228s Unpacking libgusb2:armhf (0.4.8-1build1) over (0.4.8-1) ... 228s Preparing to unpack .../12-libmm-glib0_1.23.4-0ubuntu1_armhf.deb ... 228s Unpacking libmm-glib0:armhf (1.23.4-0ubuntu1) over (1.22.0-3) ... 229s Preparing to unpack .../13-libbrotli1_1.1.0-2build1_armhf.deb ... 229s Unpacking libbrotli1:armhf (1.1.0-2build1) over (1.1.0-2) ... 229s Preparing to unpack .../14-libnghttp2-14_1.59.0-1build1_armhf.deb ... 229s Unpacking libnghttp2-14:armhf (1.59.0-1build1) over (1.59.0-1) ... 229s Preparing to unpack .../15-libssh-4_0.10.6-2build1_armhf.deb ... 229s Unpacking libssh-4:armhf (0.10.6-2build1) over (0.10.6-2) ... 229s Preparing to unpack .../16-libibverbs1_50.0-2build1_armhf.deb ... 229s Unpacking libibverbs1:armhf (50.0-2build1) over (50.0-2) ... 229s Preparing to unpack .../17-libfido2-1_1.14.0-1build1_armhf.deb ... 229s Unpacking libfido2-1:armhf (1.14.0-1build1) over (1.14.0-1) ... 229s Preparing to unpack .../18-coreutils_9.4-3ubuntu3_armhf.deb ... 229s Unpacking coreutils (9.4-3ubuntu3) over (9.4-2ubuntu4) ... 229s Setting up coreutils (9.4-3ubuntu3) ... 229s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78678 files and directories currently installed.) 229s Preparing to unpack .../debianutils_5.17_armhf.deb ... 229s Unpacking debianutils (5.17) over (5.16) ... 229s Setting up debianutils (5.17) ... 230s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78678 files and directories currently installed.) 230s Preparing to unpack .../util-linux_2.39.3-9ubuntu2_armhf.deb ... 230s Unpacking util-linux (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 230s Setting up util-linux (2.39.3-9ubuntu2) ... 231s fstrim.service is a disabled or a static unit not running, not starting it. 231s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78678 files and directories currently installed.) 231s Removing libatm1:armhf (1:2.5.1-5) ... 231s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78673 files and directories currently installed.) 231s Preparing to unpack .../curl_8.5.0-2ubuntu7_armhf.deb ... 231s Unpacking curl (8.5.0-2ubuntu7) over (8.5.0-2ubuntu2) ... 232s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78673 files and directories currently installed.) 232s Removing libcurl4:armhf (8.5.0-2ubuntu2) ... 232s Selecting previously unselected package libcurl4t64:armhf. 232s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78668 files and directories currently installed.) 232s Preparing to unpack .../libcurl4t64_8.5.0-2ubuntu7_armhf.deb ... 232s Unpacking libcurl4t64:armhf (8.5.0-2ubuntu7) ... 232s Preparing to unpack .../file_1%3a5.45-3_armhf.deb ... 232s Unpacking file (1:5.45-3) over (1:5.45-2) ... 232s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78674 files and directories currently installed.) 232s Removing libmagic1:armhf (1:5.45-2) ... 232s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78664 files and directories currently installed.) 232s Preparing to unpack .../libmagic-mgc_1%3a5.45-3_armhf.deb ... 232s Unpacking libmagic-mgc (1:5.45-3) over (1:5.45-2) ... 232s Selecting previously unselected package libmagic1t64:armhf. 232s Preparing to unpack .../libmagic1t64_1%3a5.45-3_armhf.deb ... 232s Unpacking libmagic1t64:armhf (1:5.45-3) ... 232s Preparing to unpack .../libplymouth5_24.004.60-1ubuntu5_armhf.deb ... 232s Unpacking libplymouth5:armhf (24.004.60-1ubuntu5) over (24.004.60-1ubuntu3) ... 232s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78675 files and directories currently installed.) 232s Removing libpng16-16:armhf (1.6.43-1) ... 233s Selecting previously unselected package libpng16-16t64:armhf. 233s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78665 files and directories currently installed.) 233s Preparing to unpack .../libpng16-16t64_1.6.43-3_armhf.deb ... 233s Unpacking libpng16-16t64:armhf (1.6.43-3) ... 233s Preparing to unpack .../bind9-host_1%3a9.18.24-0ubuntu3_armhf.deb ... 233s Unpacking bind9-host (1:9.18.24-0ubuntu3) over (1:9.18.21-0ubuntu1) ... 233s Preparing to unpack .../bind9-dnsutils_1%3a9.18.24-0ubuntu3_armhf.deb ... 233s Unpacking bind9-dnsutils (1:9.18.24-0ubuntu3) over (1:9.18.21-0ubuntu1) ... 233s Preparing to unpack .../bind9-libs_1%3a9.18.24-0ubuntu3_armhf.deb ... 233s Unpacking bind9-libs:armhf (1:9.18.24-0ubuntu3) over (1:9.18.21-0ubuntu1) ... 233s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78676 files and directories currently installed.) 233s Removing libuv1:armhf (1.48.0-1) ... 233s Selecting previously unselected package libuv1t64:armhf. 233s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78671 files and directories currently installed.) 233s Preparing to unpack .../libuv1t64_1.48.0-1.1_armhf.deb ... 233s Unpacking libuv1t64:armhf (1.48.0-1.1) ... 233s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78677 files and directories currently installed.) 233s Removing python3-distutils (3.11.5-1) ... 233s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78622 files and directories currently installed.) 233s Preparing to unpack .../uuid-runtime_2.39.3-9ubuntu2_armhf.deb ... 234s Unpacking uuid-runtime (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 234s Preparing to unpack .../libdebconfclient0_0.271ubuntu2_armhf.deb ... 234s Unpacking libdebconfclient0:armhf (0.271ubuntu2) over (0.271ubuntu1) ... 234s Setting up libdebconfclient0:armhf (0.271ubuntu2) ... 234s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78622 files and directories currently installed.) 234s Preparing to unpack .../libsemanage-common_3.5-1build4_all.deb ... 234s Unpacking libsemanage-common (3.5-1build4) over (3.5-1build2) ... 234s Setting up libsemanage-common (3.5-1build4) ... 234s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78622 files and directories currently installed.) 234s Preparing to unpack .../libsemanage2_3.5-1build4_armhf.deb ... 234s Unpacking libsemanage2:armhf (3.5-1build4) over (3.5-1build2) ... 234s Setting up libsemanage2:armhf (3.5-1build4) ... 234s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78622 files and directories currently installed.) 234s Preparing to unpack .../install-info_7.1-3build1_armhf.deb ... 234s Unpacking install-info (7.1-3build1) over (7.1-3) ... 234s Setting up install-info (7.1-3build1) ... 234s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78622 files and directories currently installed.) 234s Preparing to unpack .../00-gcc-13-base_13.2.0-19ubuntu1_armhf.deb ... 234s Unpacking gcc-13-base:armhf (13.2.0-19ubuntu1) over (13.2.0-17ubuntu2) ... 235s Preparing to unpack .../01-libss2_1.47.0-2.4~exp1ubuntu2_armhf.deb ... 235s Unpacking libss2:armhf (1.47.0-2.4~exp1ubuntu2) over (1.47.0-2ubuntu1) ... 235s Preparing to unpack .../02-dmsetup_2%3a1.02.185-3ubuntu2_armhf.deb ... 235s Unpacking dmsetup (2:1.02.185-3ubuntu2) over (2:1.02.185-3ubuntu1) ... 235s Preparing to unpack .../03-krb5-locales_1.20.1-5.1build3_all.deb ... 235s Unpacking krb5-locales (1.20.1-5.1build3) over (1.20.1-5build1) ... 235s Preparing to unpack .../04-libbsd0_0.12.1-1_armhf.deb ... 235s Unpacking libbsd0:armhf (0.12.1-1) over (0.11.8-1) ... 235s Preparing to unpack .../05-libglib2.0-data_2.79.3-3ubuntu5_all.deb ... 235s Unpacking libglib2.0-data (2.79.3-3ubuntu5) over (2.79.2-1~ubuntu1) ... 235s Preparing to unpack .../06-libslang2_2.3.3-3build1_armhf.deb ... 235s Unpacking libslang2:armhf (2.3.3-3build1) over (2.3.3-3) ... 235s Selecting previously unselected package xdg-user-dirs. 235s Preparing to unpack .../07-xdg-user-dirs_0.18-1_armhf.deb ... 235s Unpacking xdg-user-dirs (0.18-1) ... 235s Preparing to unpack .../08-xxd_2%3a9.1.0016-1ubuntu5_armhf.deb ... 235s Unpacking xxd (2:9.1.0016-1ubuntu5) over (2:9.1.0016-1ubuntu2) ... 235s Preparing to unpack .../09-apparmor_4.0.0-beta3-0ubuntu2_armhf.deb ... 236s Unpacking apparmor (4.0.0-beta3-0ubuntu2) over (4.0.0~alpha4-0ubuntu1) ... 237s Preparing to unpack .../10-ftp_20230507-2build1_all.deb ... 237s Unpacking ftp (20230507-2build1) over (20230507-2) ... 237s Preparing to unpack .../11-inetutils-telnet_2%3a2.5-3ubuntu3_armhf.deb ... 237s Unpacking inetutils-telnet (2:2.5-3ubuntu3) over (2:2.5-3ubuntu1) ... 237s Preparing to unpack .../12-info_7.1-3build1_armhf.deb ... 237s Unpacking info (7.1-3build1) over (7.1-3) ... 237s Preparing to unpack .../13-libxmuu1_2%3a1.1.3-3build1_armhf.deb ... 237s Unpacking libxmuu1:armhf (2:1.1.3-3build1) over (2:1.1.3-3) ... 237s Preparing to unpack .../14-lshw_02.19.git.2021.06.19.996aaad9c7-2build2_armhf.deb ... 237s Unpacking lshw (02.19.git.2021.06.19.996aaad9c7-2build2) over (02.19.git.2021.06.19.996aaad9c7-2build1) ... 238s Preparing to unpack .../15-mtr-tiny_0.95-1.1build1_armhf.deb ... 238s Unpacking mtr-tiny (0.95-1.1build1) over (0.95-1.1) ... 238s Preparing to unpack .../16-plymouth-theme-ubuntu-text_24.004.60-1ubuntu5_armhf.deb ... 238s Unpacking plymouth-theme-ubuntu-text (24.004.60-1ubuntu5) over (24.004.60-1ubuntu3) ... 238s Preparing to unpack .../17-plymouth_24.004.60-1ubuntu5_armhf.deb ... 238s Unpacking plymouth (24.004.60-1ubuntu5) over (24.004.60-1ubuntu3) ... 238s Preparing to unpack .../18-psmisc_23.7-1_armhf.deb ... 238s Unpacking psmisc (23.7-1) over (23.6-2) ... 238s Preparing to unpack .../19-telnet_0.17+2.5-3ubuntu3_all.deb ... 238s Unpacking telnet (0.17+2.5-3ubuntu3) over (0.17+2.5-3ubuntu1) ... 238s Preparing to unpack .../20-xz-utils_5.6.0-0.2_armhf.deb ... 238s Unpacking xz-utils (5.6.0-0.2) over (5.4.5-0.3) ... 238s Preparing to unpack .../21-ubuntu-standard_1.536build1_armhf.deb ... 238s Unpacking ubuntu-standard (1.536build1) over (1.536) ... 238s Preparing to unpack .../22-usb.ids_2024.03.18-1_all.deb ... 238s Unpacking usb.ids (2024.03.18-1) over (2024.01.30-1) ... 239s Preparing to unpack .../23-libctf-nobfd0_2.42-4ubuntu1_armhf.deb ... 239s Unpacking libctf-nobfd0:armhf (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 239s Preparing to unpack .../24-libctf0_2.42-4ubuntu1_armhf.deb ... 239s Unpacking libctf0:armhf (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 239s Preparing to unpack .../25-binutils-arm-linux-gnueabihf_2.42-4ubuntu1_armhf.deb ... 239s Unpacking binutils-arm-linux-gnueabihf (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 239s Preparing to unpack .../26-libbinutils_2.42-4ubuntu1_armhf.deb ... 239s Unpacking libbinutils:armhf (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 239s Preparing to unpack .../27-binutils_2.42-4ubuntu1_armhf.deb ... 239s Unpacking binutils (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 239s Preparing to unpack .../28-binutils-common_2.42-4ubuntu1_armhf.deb ... 239s Unpacking binutils-common:armhf (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 239s Preparing to unpack .../29-libsframe1_2.42-4ubuntu1_armhf.deb ... 239s Unpacking libsframe1:armhf (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 239s Preparing to unpack .../30-bolt_0.9.6-2build1_armhf.deb ... 239s Unpacking bolt (0.9.6-2build1) over (0.9.6-2) ... 239s Preparing to unpack .../31-cryptsetup-bin_2%3a2.7.0-1ubuntu2_armhf.deb ... 239s Unpacking cryptsetup-bin (2:2.7.0-1ubuntu2) over (2:2.7.0-1ubuntu1) ... 239s Preparing to unpack .../32-dpkg-dev_1.22.6ubuntu4_all.deb ... 239s Unpacking dpkg-dev (1.22.6ubuntu4) over (1.22.4ubuntu5) ... 240s Preparing to unpack .../33-libdpkg-perl_1.22.6ubuntu4_all.deb ... 240s Unpacking libdpkg-perl (1.22.6ubuntu4) over (1.22.4ubuntu5) ... 240s Preparing to unpack .../34-gnupg-l10n_2.4.4-2ubuntu15_all.deb ... 240s Unpacking gnupg-l10n (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 240s Preparing to unpack .../35-ibverbs-providers_50.0-2build1_armhf.deb ... 240s Unpacking ibverbs-providers:armhf (50.0-2build1) over (50.0-2) ... 240s Preparing to unpack .../36-jq_1.7.1-3_armhf.deb ... 240s Unpacking jq (1.7.1-3) over (1.7.1-2) ... 240s Preparing to unpack .../37-libjq1_1.7.1-3_armhf.deb ... 240s Unpacking libjq1:armhf (1.7.1-3) over (1.7.1-2) ... 240s Selecting previously unselected package libatm1t64:armhf. 240s Preparing to unpack .../38-libatm1t64_1%3a2.5.1-5.1_armhf.deb ... 240s Unpacking libatm1t64:armhf (1:2.5.1-5.1) ... 240s Preparing to unpack .../39-libevent-core-2.1-7_2.1.12-stable-9build1_armhf.deb ... 240s Unpacking libevent-core-2.1-7:armhf (2.1.12-stable-9build1) over (2.1.12-stable-9) ... 240s Preparing to unpack .../40-libftdi1-2_1.5-6build4_armhf.deb ... 240s Unpacking libftdi1-2:armhf (1.5-6build4) over (1.5-6build3) ... 240s Preparing to unpack .../41-libldap-common_2.6.7+dfsg-1~exp1ubuntu6_all.deb ... 240s Unpacking libldap-common (2.6.7+dfsg-1~exp1ubuntu6) over (2.6.7+dfsg-1~exp1ubuntu1) ... 240s Preparing to unpack .../42-libsasl2-modules_2.1.28+dfsg1-4ubuntu4_armhf.deb ... 240s Unpacking libsasl2-modules:armhf (2.1.28+dfsg1-4ubuntu4) over (2.1.28+dfsg1-4) ... 241s Preparing to unpack .../43-python3-lib2to3_3.12.2-3ubuntu2_all.deb ... 241s Unpacking python3-lib2to3 (3.12.2-3ubuntu2) over (3.11.5-1) ... 241s Preparing to unpack .../44-python3-markupsafe_2.1.5-1build1_armhf.deb ... 241s Unpacking python3-markupsafe (2.1.5-1build1) over (2.1.5-1) ... 241s Preparing to unpack .../45-python3-pyrsistent_0.20.0-1build1_armhf.deb ... 241s Unpacking python3-pyrsistent:armhf (0.20.0-1build1) over (0.20.0-1) ... 241s Preparing to unpack .../46-python3-typing-extensions_4.10.0-1_all.deb ... 241s Unpacking python3-typing-extensions (4.10.0-1) over (4.9.0-1) ... 242s Preparing to unpack .../47-kpartx_0.9.4-5ubuntu5_armhf.deb ... 242s Unpacking kpartx (0.9.4-5ubuntu5) over (0.9.4-5ubuntu3) ... 242s Setting up pinentry-curses (1.2.1-3ubuntu4) ... 242s Setting up libtext-iconv-perl:armhf (1.7-8build2) ... 242s Setting up libtext-charwidth-perl:armhf (0.04-11build2) ... 242s Setting up libibverbs1:armhf (50.0-2build1) ... 242s Setting up systemd-sysv (255.4-1ubuntu5) ... 242s Setting up libapparmor1:armhf (4.0.0-beta3-0ubuntu2) ... 242s Setting up libatm1t64:armhf (1:2.5.1-5.1) ... 242s Setting up libgdbm6t64:armhf (1.23-5.1) ... 242s Setting up bsdextrautils (2.39.3-9ubuntu2) ... 242s Setting up libgdbm-compat4t64:armhf (1.23-5.1) ... 242s Setting up xdg-user-dirs (0.18-1) ... 242s Setting up ibverbs-providers:armhf (50.0-2build1) ... 255s Setting up linux-headers-6.8.0-20 (6.8.0-20.20) ... 255s Setting up libmagic-mgc (1:5.45-3) ... 255s Setting up gawk (1:5.2.1-2build2) ... 255s Setting up psmisc (23.7-1) ... 255s Setting up libjq1:armhf (1.7.1-3) ... 255s Setting up libtirpc-common (1.3.4+ds-1.1) ... 255s Setting up libbrotli1:armhf (1.1.0-2build1) ... 255s Setting up libsqlite3-0:armhf (3.45.1-1ubuntu1) ... 255s Setting up libsasl2-modules:armhf (2.1.28+dfsg1-4ubuntu4) ... 255s Setting up libuv1t64:armhf (1.48.0-1.1) ... 255s Setting up libmagic1t64:armhf (1:5.45-3) ... 255s Setting up binutils-common:armhf (2.42-4ubuntu1) ... 255s Setting up libpsl5t64:armhf (0.21.2-1.1) ... 255s Setting up libnghttp2-14:armhf (1.59.0-1build1) ... 255s Setting up libreiserfscore0t64 (1:3.6.27-7.1) ... 255s Setting up libctf-nobfd0:armhf (2.42-4ubuntu1) ... 255s Setting up libnss-systemd:armhf (255.4-1ubuntu5) ... 255s Setting up krb5-locales (1.20.1-5.1build3) ... 255s Setting up file (1:5.45-3) ... 255s Setting up lshw (02.19.git.2021.06.19.996aaad9c7-2build2) ... 255s Setting up locales (2.39-0ubuntu6) ... 256s Generating locales (this might take a while)... 262s en_US.UTF-8... done 262s Generation complete. 262s Setting up libldap-common (2.6.7+dfsg-1~exp1ubuntu6) ... 262s Setting up xxd (2:9.1.0016-1ubuntu5) ... 262s Setting up libsframe1:armhf (2.42-4ubuntu1) ... 262s Setting up libelf1t64:armhf (0.190-1.1build2) ... 262s Setting up libkrb5support0:armhf (1.20.1-5.1build3) ... 262s Setting up linux-headers-6.8.0-20-generic (6.8.0-20.20) ... 262s Setting up eject (2.39.3-9ubuntu2) ... 262s Setting up apparmor (4.0.0-beta3-0ubuntu2) ... 262s Installing new version of config file /etc/apparmor.d/abstractions/authentication ... 262s Installing new version of config file /etc/apparmor.d/abstractions/crypto ... 262s Installing new version of config file /etc/apparmor.d/abstractions/kde-open5 ... 262s Installing new version of config file /etc/apparmor.d/abstractions/openssl ... 262s Installing new version of config file /etc/apparmor.d/code ... 262s Installing new version of config file /etc/apparmor.d/firefox ... 262s apparmor_parser: Unable to replace "lsb_release". apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 262s 262s apparmor_parser: Unable to replace "kmod". apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 262s 262s apparmor_parser: Unable to replace "nvidia_modprobe". apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 262s 264s sysctl: cannot stat /proc/sys/kernel/apparmor_restrict_unprivileged_userns: No such file or directory 264s Reloading AppArmor profiles 264s /sbin/apparmor_parser: Unable to replace "1password". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "Discord". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "MongoDB Compass". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "QtWebEngineProcess". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "brave". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "buildah". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "busybox". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "cam". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "ch-checkns". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "ch-run". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "chrome". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "vscode". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "devhelp". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "element-desktop". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "crun". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "epiphany". /sbin/apparmor_parser: Unable to replace "evolution". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "firefox". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "flatpak". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "geary". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "github-desktop". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "goldendict". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "kchmviewer". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "keybase". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "ipa_verify". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "lc-compliance". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "libcamerify". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "linux-sandbox". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "loupe". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "lxc-attach". /sbin/apparmor_parser: Unable to replace "lxc-create". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "lxc-destroy". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "lxc-stop". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "lxc-execute". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "lxc-unshare". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "lxc-usernsexec". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "mmdebstrap". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "msedge". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "notepadqq". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "obsidian". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "opam". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "pageedit". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "opera". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "podman". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "privacybrowser". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "qcam". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "nautilus". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "qutebrowser". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "rootlesskit". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "rssguard". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "runc". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "rpm". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "sbuild". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "sbuild-abort". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "polypane". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "sbuild-apt". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "sbuild-adduser". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "sbuild-clean". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "sbuild-createchroot". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "qmapshack". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "sbuild-destroychroot". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "sbuild-distupgrade". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "sbuild-shell". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "sbuild-unhold". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "sbuild-update". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "QtWebEngineProcess". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "plasmashell". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "sbuild-upgrade". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "scide". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "signal-desktop". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "slirp4netns". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "slack". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "steam". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "stress-ng". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "sbuild-checkpackages". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "systemd-coredump". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "surfshark". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "thunderbird". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "toybox". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "trinity". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "tup". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "sbuild-hold". /sbin/apparmor_parser: Unable to replace "tuxedo-control-center". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "userbindmount". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "unprivileged_userns". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "lsb_release". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "vdens". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "virtiofsd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "vivaldi-bin". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "vpnns". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "uwsgi-core". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "wpcom". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "kmod". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "nvidia_modprobe". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "unix-chkpwd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "/usr/bin/man". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "rsyslogd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "ubuntu_pro_apt_news". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s /sbin/apparmor_parser: Unable to replace "tcpdump". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 264s 264s Error: At least one profile failed to load 264s Setting up libglib2.0-0t64:armhf (2.79.3-3ubuntu5) ... 264s No schema files found: doing nothing. 264s Setting up libglib2.0-data (2.79.3-3ubuntu5) ... 264s Setting up vim-common (2:9.1.0016-1ubuntu5) ... 264s Setting up gcc-13-base:armhf (13.2.0-19ubuntu1) ... 264s Setting up libqrtr-glib0:armhf (1.2.2-1ubuntu3) ... 264s Setting up libslang2:armhf (2.3.3-3build1) ... 264s Setting up libnvme1t64 (1.8-3) ... 264s Setting up mtr-tiny (0.95-1.1build1) ... 264s Setting up gnupg-l10n (2.4.4-2ubuntu15) ... 264s Setting up librtmp1:armhf (2.4+20151223.gitfa8646d.1-2build6) ... 264s Setting up libdbus-1-3:armhf (1.14.10-4ubuntu2) ... 264s Setting up xz-utils (5.6.0-0.2) ... 264s Setting up perl-modules-5.38 (5.38.2-3.2) ... 264s Setting up libpng16-16t64:armhf (1.6.43-3) ... 264s Setting up systemd-timesyncd (255.4-1ubuntu5) ... 265s Setting up libevent-core-2.1-7:armhf (2.1.12-stable-9build1) ... 265s Setting up libss2:armhf (1.47.0-2.4~exp1ubuntu2) ... 265s Setting up usb.ids (2024.03.18-1) ... 265s Setting up sudo (1.9.15p5-3ubuntu3) ... 265s Setting up dhcpcd-base (1:10.0.6-1ubuntu2) ... 265s Setting up gir1.2-glib-2.0:armhf (2.79.3-3ubuntu5) ... 265s Setting up libk5crypto3:armhf (1.20.1-5.1build3) ... 265s Setting up logsave (1.47.0-2.4~exp1ubuntu2) ... 265s Setting up libfdisk1:armhf (2.39.3-9ubuntu2) ... 265s Setting up libdb5.3t64:armhf (5.3.28+dfsg2-5build1) ... 265s Setting up libdevmapper1.02.1:armhf (2:1.02.185-3ubuntu2) ... 265s Setting up python-apt-common (2.7.6build1) ... 265s Setting up mount (2.39.3-9ubuntu2) ... 265s Setting up dmsetup (2:1.02.185-3ubuntu2) ... 265s Setting up uuid-runtime (2.39.3-9ubuntu2) ... 267s uuidd.service is a disabled or a static unit not running, not starting it. 267s Setting up libmm-glib0:armhf (1.23.4-0ubuntu1) ... 267s Setting up groff-base (1.23.0-3build1) ... 267s Setting up libplymouth5:armhf (24.004.60-1ubuntu5) ... 267s Setting up dbus-session-bus-common (1.14.10-4ubuntu2) ... 267s Setting up jq (1.7.1-3) ... 267s Setting up gpgconf (2.4.4-2ubuntu15) ... 267s Setting up libpcap0.8t64:armhf (1.10.4-4.1ubuntu1) ... 267s Setting up libcryptsetup12:armhf (2:2.7.0-1ubuntu2) ... 267s Setting up libgirepository-1.0-1:armhf (1.79.1-1ubuntu6) ... 267s Setting up libjson-glib-1.0-common (1.8.0-2build1) ... 267s Setting up libkrb5-3:armhf (1.20.1-5.1build3) ... 267s Setting up libpython3.11-minimal:armhf (3.11.8-1build4) ... 267s Setting up libusb-1.0-0:armhf (2:1.0.27-1) ... 267s Setting up libperl5.38t64:armhf (5.38.2-3.2) ... 267s Setting up tnftp (20230507-2build1) ... 267s Setting up libbinutils:armhf (2.42-4ubuntu1) ... 267s Setting up dbus-system-bus-common (1.14.10-4ubuntu2) ... 267s Setting up libfido2-1:armhf (1.14.0-1build1) ... 267s Setting up openssl (3.0.13-0ubuntu2) ... 267s Setting up libbsd0:armhf (0.12.1-1) ... 267s Setting up readline-common (8.2-3.1) ... 267s Setting up libxml2:armhf (2.9.14+dfsg-1.3ubuntu2) ... 267s Setting up libxmuu1:armhf (2:1.1.3-3build1) ... 267s Setting up dbus-bin (1.14.10-4ubuntu2) ... 267s Setting up info (7.1-3build1) ... 267s Setting up liblocale-gettext-perl (1.07-6ubuntu3) ... 267s Setting up gpg (2.4.4-2ubuntu15) ... 267s Setting up libgudev-1.0-0:armhf (1:238-3ubuntu2) ... 267s Setting up libpolkit-gobject-1-0:armhf (124-1ubuntu1) ... 267s Setting up libbpf1:armhf (1:1.3.0-2build1) ... 267s Setting up libmbim-glib4:armhf (1.31.2-0ubuntu2) ... 267s Setting up rsync (3.2.7-1build1) ... 268s rsync.service is a disabled or a static unit not running, not starting it. 268s Setting up libudisks2-0:armhf (2.10.1-6) ... 268s Setting up libkmod2:armhf (31+20240202-2ubuntu4) ... 268s Setting up bolt (0.9.6-2build1) ... 269s bolt.service is a disabled or a static unit not running, not starting it. 269s Setting up gnupg-utils (2.4.4-2ubuntu15) ... 269s Setting up initramfs-tools-bin (0.142ubuntu22) ... 269s Setting up libctf0:armhf (2.42-4ubuntu1) ... 269s Setting up cryptsetup-bin (2:2.7.0-1ubuntu2) ... 269s Setting up python3.11-minimal (3.11.8-1build4) ... 271s Setting up tcpdump (4.99.4-3ubuntu2) ... 271s apparmor_parser: Unable to replace "tcpdump". apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 271s 271s Setting up apt-utils (2.7.13ubuntu1) ... 271s Setting up gpg-agent (2.4.4-2ubuntu15) ... 273s Setting up libpython3.12-stdlib:armhf (3.12.2-4build3) ... 273s Setting up wget (1.21.4-1ubuntu2) ... 273s Setting up libxmlb2:armhf (0.3.15-1build1) ... 273s Setting up btrfs-progs (6.6.3-1.1build1) ... 273s Setting up libpython3.11-stdlib:armhf (3.11.8-1build4) ... 273s Setting up python3.12 (3.12.2-4build3) ... 275s Setting up gpgsm (2.4.4-2ubuntu15) ... 275s Setting up inetutils-telnet (2:2.5-3ubuntu3) ... 275s Setting up e2fsprogs (1.47.0-2.4~exp1ubuntu2) ... 275s update-initramfs: deferring update (trigger activated) 276s e2scrub_all.service is a disabled or a static unit not running, not starting it. 277s Setting up libparted2t64:armhf (3.6-3.1build2) ... 277s Setting up linux-headers-generic (6.8.0-20.20+1) ... 277s Setting up dbus-daemon (1.14.10-4ubuntu2) ... 277s Setting up libmbim-proxy (1.31.2-0ubuntu2) ... 277s Setting up vim-tiny (2:9.1.0016-1ubuntu5) ... 277s Setting up kmod (31+20240202-2ubuntu4) ... 277s Setting up libnetplan1:armhf (1.0-1) ... 277s Setting up man-db (2.12.0-3build4) ... 277s Updating database of manual pages ... 293s apparmor_parser: Unable to replace "/usr/bin/man". apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 293s 294s man-db.service is a disabled or a static unit not running, not starting it. 294s Setting up fdisk (2.39.3-9ubuntu2) ... 294s Setting up libjson-glib-1.0-0:armhf (1.8.0-2build1) ... 294s Setting up libsasl2-modules-db:armhf (2.1.28+dfsg1-4ubuntu4) ... 294s Setting up libftdi1-2:armhf (1.5-6build4) ... 294s Setting up perl (5.38.2-3.2) ... 297s Setting up gir1.2-girepository-2.0:armhf (1.79.1-1ubuntu6) ... 297s Setting up dbus (1.14.10-4ubuntu2) ... 297s A reboot is required to replace the running dbus-daemon. 297s Please reboot the system when convenient. 297s Setting up shared-mime-info (2.4-1build1) ... 298s Setting up libblockdev-utils3:armhf (3.1.0-1build1) ... 298s Setting up libgssapi-krb5-2:armhf (1.20.1-5.1build3) ... 298s Setting up udev (255.4-1ubuntu5) ... 300s Setting up ftp (20230507-2build1) ... 300s Setting up keyboxd (2.4.4-2ubuntu15) ... 300s Setting up libdpkg-perl (1.22.6ubuntu4) ... 302s Setting up libsasl2-2:armhf (2.1.28+dfsg1-4ubuntu4) ... 302s Setting up libssh-4:armhf (0.10.6-2build1) ... 302s Setting up libblockdev-nvme3:armhf (3.1.0-1build1) ... 302s Setting up libblockdev-fs3:armhf (3.1.0-1build1) ... 302s Setting up kpartx (0.9.4-5ubuntu5) ... 302s Setting up libpam-systemd:armhf (255.4-1ubuntu5) ... 302s Setting up libpolkit-agent-1-0:armhf (124-1ubuntu1) ... 302s Setting up libgpgme11t64:armhf (1.18.0-4.1ubuntu3) ... 302s Setting up netplan-generator (1.0-1) ... 302s Removing 'diversion of /lib/systemd/system-generators/netplan to /lib/systemd/system-generators/netplan.usr-is-merged by netplan-generator' 302s Setting up initramfs-tools-core (0.142ubuntu22) ... 302s Setting up binutils-arm-linux-gnueabihf (2.42-4ubuntu1) ... 302s Setting up libarchive13t64:armhf (3.7.2-1.1ubuntu2) ... 302s Setting up libldap2:armhf (2.6.7+dfsg-1~exp1ubuntu6) ... 303s Setting up libpython3-stdlib:armhf (3.12.2-0ubuntu1) ... 303s Setting up systemd-resolved (255.4-1ubuntu5) ... 304s Setting up python3.11 (3.11.8-1build4) ... 306s Setting up telnet (0.17+2.5-3ubuntu3) ... 306s Setting up initramfs-tools (0.142ubuntu22) ... 306s update-initramfs: deferring update (trigger activated) 306s Setting up libblockdev-mdraid3:armhf (3.1.0-1build1) ... 306s Setting up libcurl4t64:armhf (8.5.0-2ubuntu7) ... 306s Setting up bind9-libs:armhf (1:9.18.24-0ubuntu3) ... 306s Setting up libtirpc3t64:armhf (1.3.4+ds-1.1) ... 306s Setting up e2fsprogs-l10n (1.47.0-2.4~exp1ubuntu2) ... 306s Setting up libblockdev-swap3:armhf (3.1.0-1build1) ... 306s Setting up plymouth (24.004.60-1ubuntu5) ... 306s update-rc.d: warning: start and stop actions are no longer supported; falling back to defaults 306s update-rc.d: warning: start and stop actions are no longer supported; falling back to defaults 307s Setting up iproute2 (6.1.0-1ubuntu5) ... 307s Setting up openssh-client (1:9.6p1-3ubuntu11) ... 307s Setting up libgusb2:armhf (0.4.8-1build1) ... 307s Setting up libblockdev-loop3:armhf (3.1.0-1build1) ... 307s Setting up libcurl3t64-gnutls:armhf (8.5.0-2ubuntu7) ... 307s Setting up parted (3.6-3.1build2) ... 307s Setting up libqmi-glib5:armhf (1.35.2-0ubuntu1) ... 307s Setting up python3 (3.12.2-0ubuntu1) ... 327s Setting up binutils (2.42-4ubuntu1) ... 327s Setting up python3-markupsafe (2.1.5-1build1) ... 327s Setting up libblockdev3:armhf (3.1.0-1build1) ... 327s Setting up libjcat1:armhf (0.2.0-2build2) ... 327s Setting up dpkg-dev (1.22.6ubuntu4) ... 327s Setting up libblockdev-part3:armhf (3.1.0-1build1) ... 327s Setting up dirmngr (2.4.4-2ubuntu15) ... 328s Setting up dbus-user-session (1.14.10-4ubuntu2) ... 328s Setting up plymouth-theme-ubuntu-text (24.004.60-1ubuntu5) ... 328s update-initramfs: deferring update (trigger activated) 328s Setting up python3-cryptography (41.0.7-4build2) ... 329s Setting up python3-gi (3.47.0-3build1) ... 329s Setting up python3-typing-extensions (4.10.0-1) ... 329s Setting up lsof (4.95.0-1build2) ... 329s Setting up python3-pyrsistent:armhf (0.20.0-1build1) ... 330s Setting up libnsl2:armhf (1.3.0-3build2) ... 330s Setting up gnupg (2.4.4-2ubuntu15) ... 330s Setting up python3-netplan (1.0-1) ... 330s Setting up curl (8.5.0-2ubuntu7) ... 330s Setting up libvolume-key1:armhf (0.3.12-7build1) ... 330s Setting up bind9-host (1:9.18.24-0ubuntu3) ... 330s Setting up python3-lib2to3 (3.12.2-3ubuntu2) ... 330s Setting up python3-pkg-resources (68.1.2-2ubuntu1) ... 331s Setting up openssh-sftp-server (1:9.6p1-3ubuntu11) ... 331s Setting up python3-dbus (1.3.2-5build2) ... 331s Setting up python3-setuptools (68.1.2-2ubuntu1) ... 332s Setting up gpg-wks-client (2.4.4-2ubuntu15) ... 332s Setting up openssh-server (1:9.6p1-3ubuntu11) ... 333s Replacing config file /etc/ssh/sshd_config with new version 335s Created symlink /etc/systemd/system/ssh.service.requires/ssh.socket → /usr/lib/systemd/system/ssh.socket. 337s Setting up libblockdev-crypto3:armhf (3.1.0-1build1) ... 337s Setting up python3-gdbm:armhf (3.12.2-3ubuntu2) ... 337s Setting up python3-apt (2.7.6build1) ... 338s Setting up libfwupd2:armhf (1.9.15-1) ... 338s Setting up python3-yaml (6.0.1-2build1) ... 338s Setting up libqmi-proxy (1.35.2-0ubuntu1) ... 338s Setting up netplan.io (1.0-1) ... 338s Setting up bind9-dnsutils (1:9.18.24-0ubuntu3) ... 338s Setting up ubuntu-pro-client (31.2) ... 338s apparmor_parser: Unable to replace "ubuntu_pro_apt_news". apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 338s 341s Setting up fwupd (1.9.15-1) ... 342s fwupd-offline-update.service is a disabled or a static unit not running, not starting it. 342s fwupd-refresh.service is a disabled or a static unit not running, not starting it. 342s fwupd.service is a disabled or a static unit not running, not starting it. 342s Setting up ubuntu-pro-client-l10n (31.2) ... 342s Setting up udisks2 (2.10.1-6) ... 342s sda: Failed to write 'change' to '/sys/devices/platform/LNRO0005:1f/virtio2/host0/target0:0:0/0:0:0:0/block/sda/uevent': Permission denied 342s sda1: Failed to write 'change' to '/sys/devices/platform/LNRO0005:1f/virtio2/host0/target0:0:0/0:0:0:0/block/sda/sda1/uevent': Permission denied 342s sda15: Failed to write 'change' to '/sys/devices/platform/LNRO0005:1f/virtio2/host0/target0:0:0/0:0:0:0/block/sda/sda15/uevent': Permission denied 342s sda2: Failed to write 'change' to '/sys/devices/platform/LNRO0005:1f/virtio2/host0/target0:0:0/0:0:0:0/block/sda/sda2/uevent': Permission denied 342s loop0: Failed to write 'change' to '/sys/devices/virtual/block/loop0/uevent': Permission denied 342s loop1: Failed to write 'change' to '/sys/devices/virtual/block/loop1/uevent': Permission denied 342s loop2: Failed to write 'change' to '/sys/devices/virtual/block/loop2/uevent': Permission denied 342s loop3: Failed to write 'change' to '/sys/devices/virtual/block/loop3/uevent': Permission denied 342s loop4: Failed to write 'change' to '/sys/devices/virtual/block/loop4/uevent': Permission denied 342s loop5: Failed to write 'change' to '/sys/devices/virtual/block/loop5/uevent': Permission denied 342s loop6: Failed to write 'change' to '/sys/devices/virtual/block/loop6/uevent': Permission denied 342s loop7: Failed to write 'change' to '/sys/devices/virtual/block/loop7/uevent': Permission denied 343s Setting up ubuntu-minimal (1.536build1) ... 343s Setting up ubuntu-standard (1.536build1) ... 343s Processing triggers for libc-bin (2.39-0ubuntu6) ... 343s Processing triggers for ufw (0.36.2-5) ... 343s Processing triggers for install-info (7.1-3build1) ... 344s Processing triggers for initramfs-tools (0.142ubuntu22) ... 347s Reading package lists... 348s Building dependency tree... 348s Reading state information... 349s The following packages will be REMOVED: 349s linux-headers-6.8.0-11* python3-lib2to3* 350s 0 upgraded, 0 newly installed, 2 to remove and 1 not upgraded. 350s After this operation, 85.8 MB disk space will be freed. 350s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 78591 files and directories currently installed.) 350s Removing linux-headers-6.8.0-11 (6.8.0-11.11) ... 352s Removing python3-lib2to3 (3.12.2-3ubuntu2) ... 354s autopkgtest [00:26:47]: rebooting testbed after setup commands that affected boot 393s autopkgtest [00:27:26]: testbed running kernel: Linux 5.4.0-173-generic #191-Ubuntu SMP Fri Feb 2 13:54:37 UTC 2024 418s autopkgtest [00:27:51]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 429s Get:1 http://ftpmaster.internal/ubuntu noble/universe pycifrw 4.4.6-2 (dsc) [2151 B] 429s Get:2 http://ftpmaster.internal/ubuntu noble/universe pycifrw 4.4.6-2 (tar) [2856 kB] 429s Get:3 http://ftpmaster.internal/ubuntu noble/universe pycifrw 4.4.6-2 (diff) [16.2 kB] 429s gpgv: Signature made Fri Dec 8 09:22:23 2023 UTC 429s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 429s gpgv: issuer "merkys@debian.org" 429s gpgv: Can't check signature: No public key 429s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-2.dsc: no acceptable signature found 430s autopkgtest [00:28:03]: testing package pycifrw version 4.4.6-2 432s autopkgtest [00:28:05]: build not needed 439s autopkgtest [00:28:12]: test command1: preparing testbed 449s Reading package lists... 449s Building dependency tree... 449s Reading state information... 450s Starting pkgProblemResolver with broken count: 0 450s Starting 2 pkgProblemResolver with broken count: 0 450s Done 451s The following additional packages will be installed: 451s libblas3 libgfortran5 liblapack3 python3-numpy python3-ply python3-pycifrw 451s Suggested packages: 451s gcc gfortran python3-dev python3-pytest python-ply-doc 452s The following NEW packages will be installed: 452s autopkgtest-satdep libblas3 libgfortran5 liblapack3 python3-numpy 452s python3-ply python3-pycifrw 452s 0 upgraded, 7 newly installed, 0 to remove and 1 not upgraded. 452s Need to get 6298 kB/6299 kB of archives. 452s After this operation, 24.2 MB of additional disk space will be used. 452s Get:1 /tmp/autopkgtest.Z2leRL/1-autopkgtest-satdep.deb autopkgtest-satdep armhf 0 [708 B] 452s Get:2 http://ftpmaster.internal/ubuntu noble/main armhf libblas3 armhf 3.12.0-3 [123 kB] 452s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libgfortran5 armhf 14-20240315-1ubuntu1 [312 kB] 452s Get:4 http://ftpmaster.internal/ubuntu noble/main armhf liblapack3 armhf 3.12.0-3 [2085 kB] 452s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-numpy armhf 1:1.24.2-3ubuntu1 [3610 kB] 453s Get:6 http://ftpmaster.internal/ubuntu noble/main armhf python3-ply all 3.11-6 [46.5 kB] 453s Get:7 http://ftpmaster.internal/ubuntu noble/universe armhf python3-pycifrw armhf 4.4.6-2 [121 kB] 454s Fetched 6298 kB in 1s (5361 kB/s) 454s Selecting previously unselected package libblas3:armhf. 454s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 58434 files and directories currently installed.) 454s Preparing to unpack .../0-libblas3_3.12.0-3_armhf.deb ... 454s Unpacking libblas3:armhf (3.12.0-3) ... 454s Selecting previously unselected package libgfortran5:armhf. 454s Preparing to unpack .../1-libgfortran5_14-20240315-1ubuntu1_armhf.deb ... 454s Unpacking libgfortran5:armhf (14-20240315-1ubuntu1) ... 454s Selecting previously unselected package liblapack3:armhf. 454s Preparing to unpack .../2-liblapack3_3.12.0-3_armhf.deb ... 454s Unpacking liblapack3:armhf (3.12.0-3) ... 454s Selecting previously unselected package python3-numpy. 454s Preparing to unpack .../3-python3-numpy_1%3a1.24.2-3ubuntu1_armhf.deb ... 454s Unpacking python3-numpy (1:1.24.2-3ubuntu1) ... 454s Selecting previously unselected package python3-ply. 454s Preparing to unpack .../4-python3-ply_3.11-6_all.deb ... 454s Unpacking python3-ply (3.11-6) ... 454s Selecting previously unselected package python3-pycifrw. 454s Preparing to unpack .../5-python3-pycifrw_4.4.6-2_armhf.deb ... 454s Unpacking python3-pycifrw (4.4.6-2) ... 455s Selecting previously unselected package autopkgtest-satdep. 455s Preparing to unpack .../6-1-autopkgtest-satdep.deb ... 455s Unpacking autopkgtest-satdep (0) ... 455s Setting up python3-ply (3.11-6) ... 455s Setting up libblas3:armhf (3.12.0-3) ... 455s update-alternatives: using /usr/lib/arm-linux-gnueabihf/blas/libblas.so.3 to provide /usr/lib/arm-linux-gnueabihf/libblas.so.3 (libblas.so.3-arm-linux-gnueabihf) in auto mode 455s Setting up libgfortran5:armhf (14-20240315-1ubuntu1) ... 455s Setting up liblapack3:armhf (3.12.0-3) ... 455s update-alternatives: using /usr/lib/arm-linux-gnueabihf/lapack/liblapack.so.3 to provide /usr/lib/arm-linux-gnueabihf/liblapack.so.3 (liblapack.so.3-arm-linux-gnueabihf) in auto mode 455s Setting up python3-numpy (1:1.24.2-3ubuntu1) ... 460s Setting up python3-pycifrw (4.4.6-2) ... 460s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:356: SyntaxWarning: "is not" with 'str' literal. Did you mean "!="? 460s if do_imports is not 'No': 461s Setting up autopkgtest-satdep (0) ... 461s Processing triggers for man-db (2.12.0-3build4) ... 461s Processing triggers for libc-bin (2.39-0ubuntu6) ... 474s (Reading database ... 59469 files and directories currently installed.) 474s Removing autopkgtest-satdep (0) ... 482s autopkgtest [00:28:55]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 482s autopkgtest [00:28:55]: test command1: [----------------------- 484s .........................../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 484s if method() is not None: 484s ResourceWarning: Enable tracemalloc to get the object allocation traceback 503s .......................No folding in input string... 503s Converted 503s 12345 503s 678910 503s 503s to abc>\ 503s abc> 503s abc>12345 503s abc>678910 503s abc> 503s abc> 503s Found line folded string for prefixing... 503s Found prefix CIF> 503s "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "CIF>\\\\\nCIF>\nCIF>123456789\\\nCIF>0\\\\\nCIF>\nCIF> r t s\\\nCIF> 345 19\nCIF>\nCIF>life don't\\\nCIF> talk\\\nCIF> to me\\\nCIF> about\\\nCIF> life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" 503s Found prefix abc> 503s Removed indent: '12345\n678910\n\n' 503s No folding in input string... 503s Found prefix cif>< 503s Before indenting: '12345\n678910\n\n' 503s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 503s After unindent: '12345\n678910\n\n' 503s numpy data: array(1) 503s 503s loop_ 503s _item_name_1 503s _item_name#2 503s _item_%$#3 503s _address 503s _address2 503s 1 'hello' 15.462 '1 high street' 'Ecuador' 503s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 503s 3 'a space' 10804 '3 high street' 'Colombia' 503s 4 '# 4' 0.0001 '4 high st' 'Mehico' 503s _non_loop_item 'Non loop string item' 503s _number_item 15.65 503s _planet 'Saturn' 503s _satellite 'Titan' 503s _rings 'True' 503s Before: 503s 503s 503s loop_ 503s _item_name_1 503s _item_name#2 503s _item_%$#3 503s 1 'hello' 15.462 503s 2 'good_bye' -99.34 503s 3 'a space' 10804 503s 4 '# 4' 0.0001 503s _non_loop_item 'Non loop string item' 503s _number_item 15.65 503s _planet 'Saturn' 503s _satellite 'Titan' 503s _rings 'True' 503s After: 503s 503s 503s loop_ 503s _item_name_1 503s _item_%$#3 503s 1 15.462 503s 2 -99.34 503s 3 10804 503s 4 0.0001 503s _non_loop_item 'Non loop string item' 503s _number_item 15.65 503s _planet 'Saturn' 503s _satellite 'Titan' 503s _rings 'True' 503s cf.standard is None 503s ['testa', 'testb', 'testc', 'testd'] 503s Writing testa, 503s Writing testb, 503s Writing testc, 503s Writing testd, 503s All blocks output. 503s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 503s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 503s cif_core.dic2.3.1 is a DDL1 dictionary 503s WARNING: ValidCifFile will be removed in the next release. 503s cif_core.dic2.3.1 is a DDL1 dictionary 503s WARNING: ValidCifFile will be removed in the next release. 503s cif_core.dic2.3.1 is a DDL1 dictionary 503s WARNING: ValidCifFile will be removed in the next release. 503s cif_core.dic2.3.1 is a DDL1 dictionary 503s WARNING: ValidCifFile will be removed in the next release. 503s cif_core.dic2.3.1 is a DDL1 dictionary 503s WARNING: ValidCifFile will be removed in the next release. 503s cif_core.dic2.3.1 is a DDL1 dictionary 503s WARNING: ValidCifFile will be removed in the next release. 503s cif_core.dic2.3.1 is a DDL1 dictionary 503s WARNING: ValidCifFile will be removed in the next release. 503s cif_core.dic2.3.1 is a DDL1 dictionary 503s WARNING: ValidCifFile will be removed in the next release. 503s Not matched: [] 503s Validating block global, scope Datablock 503s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 503s Validating block ii, scope Datablock 503s cif_core.dic2.3.1 is a DDL1 dictionary 503s WARNING: ValidCifFile will be removed in the next release. 503s cif_core.dic2.3.1 is a DDL1 dictionary 503s WARNING: ValidCifFile will be removed in the next release. 503s DDL_DIC3.11.05 is a DDLm dictionary 503s Import mode All applied to following frames 503s ['_units.code'] 503s COM_VAL1.4.05 is a DDLm dictionary 503s Import mode All applied to following frames 503s [] 503s Loopable cats:[] 503s Expansion list:{} 503s Expansion cat/obj values: {} 503s Keys for categories{} 503s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 503s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 503s Expansion list:{} 503s Expansion cat/obj values: {} 503s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 503s Doing full dictionary initialisation 503s Target id: _import.get 503s Found explicit loop category alias: i for import 503s Target id: _dictionary_valid.application 503s DDL_DIC3.11.05 is a DDLm dictionary 503s Import mode All applied to following frames 503s ['_units.code'] 503s COM_VAL1.4.05 is a DDLm dictionary 503s Import mode All applied to following frames 503s [] 503s Loopable cats:[] 503s Expansion list:{} 503s Expansion cat/obj values: {} 503s Keys for categories{} 503s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 503s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 503s Expansion list:{} 503s Expansion cat/obj values: {} 503s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 503s Doing full dictionary initialisation 503s Target id: _import.get 503s Found explicit loop category alias: i for import 503s Target id: _dictionary_valid.application 503s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 503s DDL_DIC3.11.05 is a DDLm dictionary 503s Import mode All applied to following frames 503s ['_units.code'] 503s COM_VAL1.4.05 is a DDLm dictionary 503s Import mode All applied to following frames 503s [] 503s Loopable cats:[] 503s Expansion list:{} 503s Expansion cat/obj values: {} 503s Keys for categories{} 503s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 503s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 503s Expansion list:{} 503s Expansion cat/obj values: {} 503s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 503s Doing full dictionary initialisation 503s Target id: _import.get 503s Found explicit loop category alias: i for import 503s Target id: _dictionary_valid.application 503s DDL_DIC3.11.05 is a DDLm dictionary 503s Import mode All applied to following frames 503s ['_units.code'] 503s COM_VAL1.4.05 is a DDLm dictionary 503s Import mode All applied to following frames 503s [] 503s Loopable cats:[] 503s Expansion list:{} 503s Expansion cat/obj values: {} 503s Keys for categories{} 511s ...Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 511s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 511s Expansion list:{} 511s Expansion cat/obj values: {} 511s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 511s Doing full dictionary initialisation 511s Target id: _import.get 511s Found explicit loop category alias: i for import 511s Target id: _dictionary_valid.application 511s DDL_DIC3.11.05 is a DDLm dictionary 511s Import mode All applied to following frames 511s ['_units.code'] 511s COM_VAL1.4.05 is a DDLm dictionary 511s Import mode All applied to following frames 511s [] 511s Loopable cats:[] 511s Expansion list:{} 511s Expansion cat/obj values: {} 511s Keys for categories{} 511s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 511s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 511s Expansion list:{} 511s Expansion cat/obj values: {} 511s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 511s Doing full dictionary initialisation 511s Target id: _import.get 511s Found explicit loop category alias: i for import 511s Target id: _dictionary_valid.application 511s DDL_DIC3.11.05 is a DDLm dictionary 511s Import mode All applied to following frames 511s ['_units.code'] 511s COM_VAL1.4.05 is a DDLm dictionary 511s Import mode All applied to following frames 511s [] 511s Loopable cats:[] 511s Expansion list:{} 511s Expansion cat/obj values: {} 511s Keys for categories{} 511s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 511s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 511s Expansion list:{} 511s Expansion cat/obj values: {} 511s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 511s Doing full dictionary initialisation 511s Target id: _import.get 511s Found explicit loop category alias: i for import 511s Target id: _dictionary_valid.application 511s CIF_CORE3.0.06 is a DDLm dictionary 511s Import mode All applied to following frames 511s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 511s TEMPL_ATTR1.4.08 is a DDLm dictionary 511s Import mode All applied to following frames 511s [] 511s Loopable cats:[] 511s Expansion list:{} 511s Expansion cat/obj values: {} 511s Keys for categories{} 511s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 511s COM_VAL1.4.05 is a DDLm dictionary 511s Import mode All applied to following frames 511s [] 511s Loopable cats:[] 511s Expansion list:{} 511s Expansion cat/obj values: {} 511s Keys for categories{} 511s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 511s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 511s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 514s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 514s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 514s CIF_CORE3.0.06 is a DDLm dictionary 514s Import mode contents applied to following frames 514s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 514s Importing following frames in mode contents 516s [('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}])] 516s TEMPL_ATTR1.4.08 is a DDLm dictionary 516s Import mode contents applied to following frames 516s [] 516s Importing following frames in mode contents 516s [] 516s Loopable cats:[] 516s Expansion list:{} 516s Expansion cat/obj values: {} 516s Keys for categories{} 516s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 516s COM_VAL1.4.05 is a DDLm dictionary 516s Import mode contents applied to following frames 516s [] 516s Importing following frames in mode contents 516s [] 516s Loopable cats:[] 516s Expansion list:{} 516s Expansion cat/obj values: {} 516s Keys for categories{} 516s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 516s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 516s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 516s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 521s .Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 521s CIF_CORE3.0.06 is a DDLm dictionary 521s Import mode All applied to following frames 521s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 521s TEMPL_ATTR1.4.08 is a DDLm dictionary 521s Import mode All applied to following frames 521s [] 521s Loopable cats:[] 521s Expansion list:{} 521s Expansion cat/obj values: {} 521s Keys for categories{} 521s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 521s COM_VAL1.4.05 is a DDLm dictionary 521s Import mode All applied to following frames 521s [] 521s Loopable cats:[] 521s Expansion list:{} 521s Expansion cat/obj values: {} 521s Keys for categories{} 521s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 521s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 521s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 525s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 525s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 525s CIF_CORE3.0.06 is a DDLm dictionary 525s Import mode contents applied to following frames 525s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 525s Importing following frames in mode contents 526s [('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}])] 526s TEMPL_ATTR1.4.08 is a DDLm dictionary 526s Import mode contents applied to following frames 526s [] 526s Importing following frames in mode contents 526s [] 526s Loopable cats:[] 526s Expansion list:{} 526s Expansion cat/obj values: {} 526s Keys for categories{} 526s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 526s COM_VAL1.4.05 is a DDLm dictionary 526s Import mode contents applied to following frames 526s [] 526s Importing following frames in mode contents 526s [] 526s Loopable cats:[] 526s Expansion list:{} 526s Expansion cat/obj values: {} 526s Keys for categories{} 526s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 526s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 526s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 526s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 530s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 530s CIF_MER2.4 is a DDLm dictionary 530s Import mode Full applied to following frames 530s ['pd_group'] 530s Importing following frames in mode Full 530s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 530s CIF_CORE3.0.06 is a DDLm dictionary 530s Import mode Full applied to following frames 530s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 530s Importing following frames in mode Full 530s [('_atom_sites_cartn_transform.vec_2', []), ('_cell.angle_gamma', []), ('_diffrn_orient_refln.angle_omega', []), ('_exptl_crystal_face.index_h', []), ('_atom_sites_fract_transform.mat_31', []), ('_atom_site_aniso.u_23', []), ('_atom_site.cartn_x', []), ('_geom_hbond.site_symmetry_a', []), ('_geom_angle.atom_site_label_3', []), ('_atom_site.label_component_1', []), ('_atom_site_aniso.u_12_su', []), ('_cell_measurement_refln.index_l', []), ('_cell.length_b', []), ('_atom_site_aniso.u_11', []), ('_atom_type.atomic_number', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_refln.index_l', []), ('_atom_site_aniso.b_33', []), ('_diffrn_standard_refln.index_l', []), ('_diffrn_refln.counts_peak', []), ('_atom_type_scat.cromer_mann_a2', []), ('_cell_measurement_refln.index_k', []), ('_atom_sites_fract_transform.mat_22', []), ('_exptl_crystal_face.diffr_chi', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_display_colour.hue', []), ('_atom_sites_fract_transform.mat_23', []), ('_atom_site_aniso.b_12_su', []), ('_refln.index_h', []), ('_atom_site.fract_y', []), ('_diffrn_refln.angle_theta', []), ('_atom_sites_cartn_transform.mat_13', []), ('_diffrn_reflns_transf_matrix.13', []), ('_atom_site_aniso.u_12', []), ('_geom_torsion.site_symmetry_2', []), ('_diffrn_orient_refln.angle_theta', []), ('_atom_type.electron_count', []), ('_geom_hbond.atom_site_label_h', []), ('_atom_site_aniso.u_33', []), ('_geom_hbond.site_symmetry_d', []), ('_model_site.display_colour', []), ('_diffrn_reflns_transf_matrix.31', []), ('_atom_site.label_component_3', []), ('_atom_sites_fract_transform.mat_11', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_atom_site_aniso.b_22_su', []), ('_atom_site_aniso.b_22', []), ('_diffrn_refln.index_l', []), ('_geom_bond.atom_site_label_2', []), ('_atom_site_aniso.b_11', []), ('_diffrn_reflns_transf_matrix.12', []), ('_cell.angle_alpha', []), ('_atom_site.label', []), ('_atom_type_scat.cromer_mann_c', []), ('_diffrn_refln.angle_chi', []), ('_geom_contact.atom_site_label_2', []), ('_diffrn_refln.counts_net', []), ('_diffrn_reflns.limit_k_max', []), ('_diffrn_orient_matrix.ub_13', []), ('_geom_hbond.atom_site_label_d', []), ('_geom_contact.site_symmetry_1', []), ('_atom_site.label_component_2', []), ('_atom_sites_cartn_transform.mat_33', []), ('_diffrn_orient_matrix.ub_12', []), ('_geom_bond.site_symmetry_2', []), ('_atom_site_aniso.u_22_su', []), ('_diffrn_reflns_transf_matrix.11', []), ('_display_colour.green', []), ('_atom_site_aniso.b_33_su', []), ('_atom_type_scat.cromer_mann_a1', []), ('_atom_site.cartn_x_su', []), ('_geom_torsion.atom_site_label_2', []), ('_diffrn_orient_refln.angle_chi', []), ('_atom_site.fract_y_su', []), ('_atom_site_aniso.u_33_su', []), ('_reflns.limit_k_min', []), ('_diffrn_reflns.limit_l_max', []), ('_diffrn_reflns.limit_k_min', []), ('_cell.angle_gamma_su', []), ('_reflns.limit_k_max', []), ('_atom_site.cartn_z_su', []), ('_diffrn_refln.angle_psi', []), ('_diffrn_reflns.limit_h_max', []), ('_diffrn_orient_matrix.ub_31', []), ('_atom_sites_fract_transform.vec_1', []), ('_atom_site.label_component_6', []), ('_cell.length_c_su', []), ('_diffrn_orient_refln.index_h', []), ('_geom_hbond.atom_site_label_a', []), ('_atom_sites_cartn_transform.mat_22', []), ('_atom_sites_fract_transform.mat_21', []), ('_atom_site.label_component_5', []), ('_geom_bond.site_symmetry_1', []), ('_atom_type_scat.cromer_mann_a4', []), ('_model_site.symop', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_space_group.name_h-m_ref', []), ('_atom_site.fract_x', []), ('_exptl_crystal_face.diffr_phi', []), ('_exptl_crystal_face.diffr_kappa', []), ('_atom_site_aniso.b_12', []), ('_atom_site_aniso.u_13_su', []), ('_geom_angle.site_symmetry_3', []), ('_cell.angle_alpha_su', []), ('_cell.angle_beta', []), ('_atom_sites_fract_transform.vec_2', []), ('_diffrn_orient_refln.index_l', []), ('_atom_sites_cartn_transform.mat_21', []), ('_diffrn_orient_matrix.ub_22', []), ('_atom_sites_cartn_transform.mat_12', []), ('_cell.length_a_su', []), ('_atom_type.display_colour', []), ('_exptl_crystal_face.diffr_psi', []), ('_atom_sites_fract_transform.mat_33', []), ('_diffrn_orient_matrix.ub_11', []), ('_geom_hbond.site_symmetry_h', []), ('_diffrn_orient_refln.angle_kappa', []), ('_atom_sites_cartn_transform.vec_1', []), ('_exptl_crystal_appearance.hue', []), ('_diffrn_refln.index_k', []), ('_atom_type_scat.cromer_mann_b1', []), ('_diffrn_orient_refln.index_k', []), ('_cell_measurement_refln.index_h', []), ('_atom_type_scat.cromer_mann_b2', []), ('_atom_type_scat.dispersion_real_mo', []), ('_diffrn_reflns.limit_h_min', []), ('_refln.index_k', []), ('_geom_torsion.atom_site_label_1', []), ('_atom_type_scat.cromer_mann_b3', []), ('_geom_torsion.site_symmetry_1', []), ('_atom_sites_fract_transform.vec_3', []), ('_geom_torsion.atom_site_label_4', []), ('_diffrn_reflns_transf_matrix.21', []), ('_atom_site.fract_x_su', []), ('_atom_type_scat.dispersion_real_cu', []), ('_atom_site_aniso.u_13', []), ('_geom_torsion.site_symmetry_3', []), ('_geom_torsion.atom_site_label_3', []), ('_atom_site.label_component_0', []), ('_reflns.limit_h_min', []), ('_atom_site.fract_z_su', []), ('_space_group.name_schoenflies', []), ('_cell.length_a', []), ('_exptl_crystal_face.index_l', []), ('_display_colour.red', []), ('_atom_site_aniso.b_13_su', []), ('_geom_angle.site_symmetry_1', []), ('_geom_angle.site_symmetry_2', []), ('_cell.angle_beta_su', []), ('_atom_sites_cartn_transform.vec_3', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_diffrn_refln.counts_bg_1', []), ('_diffrn_refln.index_h', []), ('_diffrn_reflns_transf_matrix.22', []), ('_reflns.limit_h_max', []), ('_diffrn_reflns_transf_matrix.32', []), ('_atom_site.cartn_z', []), ('_atom_type.atomic_mass', []), ('_atom_sites_cartn_transform.mat_31', []), ('_reflns.limit_l_max', []), ('_atom_site_aniso.b_23', []), ('_diffrn_refln.angle_omega', []), ('_diffrn_reflns.limit_l_min', []), ('_atom_sites_fract_transform.mat_13', []), ('_atom_sites_cartn_transform.mat_23', []), ('_exptl_crystal_face.index_k', []), ('_atom_site_aniso.b_13', []), ('_atom_site_aniso.u_22', []), ('_atom_site.fract_z', []), ('_atom_site.cartn_y_su', []), ('_atom_sites_cartn_transform.mat_32', []), ('_diffrn_orient_matrix.ub_21', []), ('_cell.length_c', []), ('_diffrn_standard_refln.index_k', []), ('_atom_type.radius_bond', []), ('_display_colour.blue', []), ('_atom_sites_fract_transform.mat_12', []), ('_diffrn_refln.counts_bg_2', []), ('_diffrn_orient_matrix.ub_32', []), ('_diffrn_source.target', []), ('_geom_angle.atom_site_label_1', []), ('_atom_type.element_symbol', []), ('_atom_site.cartn_y', []), ('_atom_sites_fract_transform.mat_32', []), ('_diffrn_orient_matrix.ub_23', []), ('_atom_site_aniso.u_11_su', []), ('_diffrn_orient_matrix.ub_33', []), ('_cell.length_b_su', []), ('_diffrn_standard_refln.index_h', []), ('_geom_bond.atom_site_label_1', []), ('_geom_torsion.site_symmetry_4', []), ('_reflns.limit_l_min', []), ('_atom_site_aniso.b_11_su', []), ('_atom_site.label_component_4', []), ('_geom_contact.atom_site_label_1', []), ('_atom_type_scat.cromer_mann_a3', []), ('_diffrn_reflns_transf_matrix.23', []), ('_atom_sites_cartn_transform.mat_11', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_geom_contact.site_symmetry_2', []), ('_diffrn_orient_refln.angle_psi', []), ('_atom_site_aniso.b_23_su', []), ('_diffrn_refln.angle_phi', []), ('_atom_site_aniso.u_23_su', []), ('_diffrn_reflns_transf_matrix.33', []), ('_diffrn_refln.counts_total', []), ('_atom_type_scat.cromer_mann_b4', []), ('_diffrn_refln.angle_kappa', []), ('_diffrn_orient_refln.angle_phi', [])] 534s .Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 534s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 534s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 534s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 534s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 534s Loopable cats:['pd_block_diffractogram', 'refln', 'pd_calc'] 534s Expansion list:{} 534s Expansion cat/obj values: {} 534s Keys for categories{'pd_block_diffractogram': [['_pd_block_diffractogram.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']], 'pd_calc': [['_pd_calc.point_id']]} 536s CIF_CORE3.0.06 is a DDLm dictionary 536s Import mode All applied to following frames 536s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 536s TEMPL_ATTR1.4.08 is a DDLm dictionary 536s Import mode All applied to following frames 536s [] 536s Loopable cats:[] 536s Expansion list:{} 536s Expansion cat/obj values: {} 536s Keys for categories{} 536s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 536s COM_VAL1.4.05 is a DDLm dictionary 536s Import mode All applied to following frames 536s [] 536s Loopable cats:[] 536s Expansion list:{} 536s Expansion cat/obj values: {} 536s Keys for categories{} 536s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 536s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 536s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 539s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 539s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 539s CIF_CORE3.0.06 is a DDLm dictionary 539s Import mode contents applied to following frames 539s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 539s Importing following frames in mode contents 541s [('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}])] 541s TEMPL_ATTR1.4.08 is a DDLm dictionary 541s Import mode contents applied to following frames 541s [] 541s Importing following frames in mode contents 541s [] 541s Loopable cats:[] 541s Expansion list:{} 541s Expansion cat/obj values: {} 541s Keys for categories{} 541s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 541s COM_VAL1.4.05 is a DDLm dictionary 541s Import mode contents applied to following frames 541s [] 541s Importing following frames in mode contents 541s [] 541s Loopable cats:[] 541s Expansion list:{} 541s Expansion cat/obj values: {} 541s Keys for categories{} 541s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 541s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 541s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 541s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 541s ....../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 541s if method() is not None: 541s ResourceWarning: Enable tracemalloc to get the object allocation traceback 546s .........Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 546s Writing Test, 546s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 546s The comma is ok if, the quotes 546s are ok 546s Writing Test, 546s All blocks output. 546s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 546s ['Real', 'Real', 'Real'] 546s ['Real', ['Integer', 'Real'], 'Real'] 546s CIF_CORE3.0.06 is a DDLm dictionary 546s Import mode All applied to following frames 546s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 546s TEMPL_ATTR1.4.08 is a DDLm dictionary 546s Import mode All applied to following frames 546s [] 546s Loopable cats:[] 546s Expansion list:{} 546s Expansion cat/obj values: {} 546s Keys for categories{} 546s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 546s COM_VAL1.4.05 is a DDLm dictionary 546s Import mode All applied to following frames 546s [] 546s Loopable cats:[] 546s Expansion list:{} 546s Expansion cat/obj values: {} 546s Keys for categories{} 546s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 546s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 546s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 547s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 547s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 547s Doing full dictionary initialisation 547s Target id: _exptl_crystal_face.hkl 547s Found explicit loop category alias: f for exptl_crystal_face 547s Target id: _space_group_symop.seitz_matrix 547s Target id: _geom_bond.distance 547s Found explicit loop category alias: b for geom_bond 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_site 547s Target id: atom_type 547s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 547s typelist = list() 547s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 547s print('names in cat = %s' % repr(__pyallitems)) 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('names in cat -> %s' % repr(__pycitems)) 547s if len(__pycitems)==0: 547s __pydummy = ciffile['_atom_site.label'] 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('After category creation, names in cat ->' + repr(__pycitems)) 547s 547s __loop_range1 = range(len(ciffile[__pycitems[0]])) 547s for __pi1 in __loop_range1: 547s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 547s if type not in typelist: 547s typelist = drel_runtime.aug_append(typelist,type) 547s 547s 547s 547s for type in copy(typelist): 547s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 547s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 547s 547s 547s 547s Target id: _atom_sites_fract_transform.vector 547s Found explicit loop category alias: t for atom_sites_fract_transform 547s Target id: _display_colour.rgb 547s Found explicit loop category alias: c for display_colour 547s Target id: _diffrn_reflns.limit_max 547s Found explicit loop category alias: t for diffrn_reflns 547s Target id: _geom_hbond.distance_da 547s Found explicit loop category alias: g for geom_hbond 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_site 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_site 547s Target id: _reflns.limit_max 547s Found explicit loop category alias: t for reflns 547s Target id: _atom_site_aniso.matrix_b 547s Found explicit loop category alias: a for atom_site_aniso 547s Target id: _refln.intensity_calc 547s Target id: _refln.f_squared_meas_su 547s Target id: _atom_type.number_in_cell 547s Found explicit loop category alias: t for atom_type 547s Target id: _space_group_symop.rt 547s Target id: _space_group_symop.r 547s Target id: _cell.volume 547s Found explicit loop category alias: c for cell 547s Target id: _exptl_crystal.colour 547s Target id: _space_group.multiplicity 547s Target id: geom_torsion 547s Syntax error at position 1410, line 1218 token =, value = 547s Surrounding text: .atom_site_label_1 = m1.label 547s .atom_site_label_2 *= m2.label 547s .atom_site_label_3 = m3.label 547s 547s Syntax error in method for geom_torsion; leaving as is 547s ("", 'SyntaxError()') 547s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 547s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 547s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 547s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 547s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 547s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 547s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 547s tok = call_errorfunc(self.errorfunc, errtoken, self) 547s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 547s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 547s r = errorfunc(token) 547s ^^^^^^^^^^^^^^^^ 547s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 547s raise SyntaxError 547s None 547s Target id: geom_contact 547s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 547s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 547s print('names in cat = %s' % repr(__pyallitems)) 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('names in cat -> %s' % repr(__pycitems)) 547s if len(__pycitems)==0: 547s __pydummy = ciffile['_model_site.label'] 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('After category creation, names in cat ->' + repr(__pycitems)) 547s 547s __loop_range1 = range(len(ciffile[__pycitems[0]])) 547s for __pi1 in __loop_range1: 547s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 547s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 547s 547s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 547s print('names in cat = %s' % repr(__pyallitems)) 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('names in cat -> %s' % repr(__pycitems)) 547s if len(__pycitems)==0: 547s __pydummy = ciffile['_model_site.label'] 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('After category creation, names in cat ->' + repr(__pycitems)) 547s 547s __loop_range2 = range(len(ciffile[__pycitems[0]])) 547s for __pi2 in __loop_range2: 547s if ciffile["_model_site.symop"][__pi2]!='1_555': 547s continue 547s 547s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 547s 547s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 547s 547s label = ciffile["_model_site.label"][__pi2] 547s 547s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 547s print('names in cat = %s' % repr(__pyallitems)) 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('names in cat -> %s' % repr(__pycitems)) 547s if len(__pycitems)==0: 547s __pydummy = ciffile['_space_group_symop.id'] 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('After category creation, names in cat ->' + repr(__pycitems)) 547s 547s __loop_range3 = range(len(ciffile[__pycitems[0]])) 547s for ns in __loop_range3: 547s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 547s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 547s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 547s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 547s tran = list( StarList([i,j,k])) 547s bxyz = drel_runtime.drel_add(axyz,tran) 547s 547s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 547s 547s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 547s 547s if dradc: 547s continue 547s 547s 547s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 547s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 547s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 547s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 547s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 547s 547s 547s 547s 547s 547s 547s 547s 547s 547s 547s 547s 547s Target id: _atom_site_aniso.type_symbol 547s Target id: _atom_site.type_symbol 547s Target id: _refine_diff.density_min 547s Target id: _atom_sites_cartn_transform.mat_13 547s Target id: _geom_hbond.angle_dha 547s Found explicit loop category alias: a for geom_hbond 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_site 547s Target id: _atom_type_scat.cromer_mann_coeffs 547s Found explicit loop category alias: t for atom_type_scat 547s Target id: _model_site.radius_contact 547s Found explicit loop category alias: m for model_site 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_type 547s Target id: _atom_sites_cartn_transform.vector 547s Target id: _cell.reciprocal_angle_alpha 547s Found explicit loop category alias: c for cell 547s Target id: _cell.reciprocal_vector_b 547s Found explicit loop category alias: c for cell 547s Target id: _model_site.type_symbol 547s Target id: _refine_ls.f_calc_precision 547s Target id: _model_site.adp_eigen_system 547s Target id: _cell.reciprocal_orthogonal_matrix 547s Target id: _refine_diff.density_rms 547s Target id: _atom_sites_cartn_transform.mat_33 547s Target id: _atom_sites_cartn_transform.matrix 547s Target id: _cell.reciprocal_angle_gamma 547s Found explicit loop category alias: c for cell 547s Target id: _refln.f_squared_meas 547s Target id: _refln.b_meas 547s Target id: _reflns_shell.d_res_limits 547s Found explicit loop category alias: s for reflns_shell 547s Target id: _cell.vector_c 547s Target id: _space_group_symop.t 547s Target id: _atom_sites_fract_transform.matrix 547s Found explicit loop category alias: a for atom_sites_fract_transform 547s Target id: _refine_diff.density_max 547s Target id: _diffrn_orient_matrix.ubij 547s Found explicit loop category alias: o for diffrn_orient_matrix 547s Target id: _cell.metric_tensor 547s Found explicit loop category alias: c for cell 547s Target id: _diffrn_standard_refln.hkl 547s Found explicit loop category alias: d for diffrn_standard_refln 547s Target id: _atom_site.site_symmetry_multiplicity 547s Found explicit loop category alias: a for atom_site 547s Target id: _refln.hkl 547s Found explicit loop category alias: r for refln 547s Target id: _atom_sites_cartn_transform.mat_22 547s Target id: _refln.a_meas 547s Target id: _model_site.radius_bond 547s Found explicit loop category alias: m for model_site 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_type 547s Target id: _cell.orthogonal_matrix 547s Found explicit loop category alias: c for cell 547s Target id: _refln.sin_theta_over_lambda 547s Found explicit loop category alias: r for refln 547s Target id: _atom_type_scat.dispersion_real 547s Found explicit loop category alias: q for atom_type_scat 547s Target id: _cell.reciprocal_vector_a 547s Found explicit loop category alias: c for cell 547s Target id: geom_bond 547s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 547s dmin = ciffile['_geom.bond_distance_min'] 547s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 547s print('names in cat = %s' % repr(__pyallitems)) 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('names in cat -> %s' % repr(__pycitems)) 547s if len(__pycitems)==0: 547s __pydummy = ciffile['_model_site.label'] 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('After category creation, names in cat ->' + repr(__pycitems)) 547s 547s __loop_range1 = range(len(ciffile[__pycitems[0]])) 547s for i in __loop_range1: 547s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 547s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 547s print('names in cat = %s' % repr(__pyallitems)) 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('names in cat -> %s' % repr(__pycitems)) 547s if len(__pycitems)==0: 547s __pydummy = ciffile['_model_site.label'] 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('After category creation, names in cat ->' + repr(__pycitems)) 547s 547s __loop_range2 = range(len(ciffile[__pycitems[0]])) 547s for j in __loop_range2: 547s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 547s continue 547s 547s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 547s 547s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 547s continue 547s 547s 547s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 547s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 547s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 547s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 547s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 547s 547s 547s 547s 547s 547s 547s Target id: _refln.b_calc 547s Target id: _geom_hbond.distance_dh 547s Found explicit loop category alias: g for geom_hbond 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_site 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_site 547s Target id: _atom_site.fract_xyz 547s Found explicit loop category alias: a for atom_site 547s Target id: _geom_hbond.distance_ha 547s Found explicit loop category alias: g for geom_hbond 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_site 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_site 547s Target id: _refln.f_complex 547s Found explicit loop category alias: r for refln 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_type_scat 547s Target id: _cell.atomic_mass 547s Target id: _cell.convert_uiso_to_uij 547s Found explicit loop category alias: c for cell 547s Target id: _atom_type_scat.hi_ang_fox_coeffs 547s Found explicit loop category alias: t for atom_type_scat 547s Target id: _atom_sites_cartn_transform.mat_21 547s Target id: _refln.phase_calc 547s Target id: _atom_sites_cartn_transform.mat_12 547s Target id: _exptl_crystal.density_diffrn 547s Target id: _model_site.adp_matrix_beta 547s Found explicit loop category alias: m for model_site 547s Set sub_subject to atom_site 547s Set sub_subject to space_group_symop 547s Target id: _diffrn_reflns_transf_matrix.tij 547s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 547s Target id: geom_angle 547s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 547s dmin = ciffile['_geom.bond_distance_min'] 547s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 547s print('names in cat = %s' % repr(__pyallitems)) 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('names in cat -> %s' % repr(__pycitems)) 547s if len(__pycitems)==0: 547s __pydummy = ciffile['_model_site.label'] 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('After category creation, names in cat ->' + repr(__pycitems)) 547s 547s __loop_range1 = range(len(ciffile[__pycitems[0]])) 547s for i in __loop_range1: 547s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 547s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 547s print('names in cat = %s' % repr(__pyallitems)) 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('names in cat -> %s' % repr(__pycitems)) 547s if len(__pycitems)==0: 547s __pydummy = ciffile['_model_site.label'] 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('After category creation, names in cat ->' + repr(__pycitems)) 547s 547s __loop_range2 = range(len(ciffile[__pycitems[0]])) 547s for j in __loop_range2: 547s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 547s continue 547s 547s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 547s 547s d1 = numpy.linalg.norm( v1) 547s 547s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 547s continue 547s 547s 547s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 547s 547s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 547s print('names in cat = %s' % repr(__pyallitems)) 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('names in cat -> %s' % repr(__pycitems)) 547s if len(__pycitems)==0: 547s __pydummy = ciffile['_model_site.label'] 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('After category creation, names in cat ->' + repr(__pycitems)) 547s 547s __loop_range3 = range(len(ciffile[__pycitems[0]])) 547s __loop_range3 = [a for a in __loop_range3 if a > j] 547s for k in __loop_range3: 547s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 547s continue 547s 547s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 547s 547s d2 = numpy.linalg.norm( v2) 547s 547s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 547s continue 547s 547s 547s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 547s 547s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 547s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 547s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 547s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 547s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 547s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 547s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 547s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 547s 547s 547s 547s 547s 547s 547s 547s 547s Target id: _atom_type_scat.dispersion 547s Found explicit loop category alias: s for atom_type_scat 547s Target id: _cell.reciprocal_length_a 547s Target id: _diffrn_reflns.limit_min 547s Found explicit loop category alias: t for diffrn_reflns 547s Target id: _geom_contact.distance 547s Found explicit loop category alias: c for geom_contact 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_site 547s Target id: _geom_angle.value 547s Found explicit loop category alias: a for geom_angle 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_site 547s Target id: _reflns.limit_min 547s Found explicit loop category alias: t for reflns 547s Target id: _diffrn_orient_refln.hkl 547s Found explicit loop category alias: a for diffrn_orient_refln 547s Target id: _model_site.fract_xyz 547s Found explicit loop category alias: m for model_site 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_site 547s Target id: _refln.f_meas 547s Target id: _diffrn_refln.hkl 547s Found explicit loop category alias: a for diffrn_refln 547s Target id: _cell.vector_a 547s Target id: _refln.a_calc 547s Target id: _atom_site_aniso.matrix_u 547s Found explicit loop category alias: a for atom_site_aniso 547s Target id: _space_group.crystal_system 547s Target id: _cell.convert_uij_to_betaij 547s Found explicit loop category alias: c for cell 547s Target id: _refln.f_squared_calc 547s Target id: _atom_sites_cartn_transform.mat_31 547s Target id: _cell.reciprocal_vector_c 547s Found explicit loop category alias: c for cell 547s Target id: _refln.f_meas_su 547s Target id: _cell.vector_b 547s Target id: _atom_sites_cartn_transform.mat_23 547s Target id: _atom_site.tensor_beta 547s Found explicit loop category alias: a for atom_site 547s Target id: _atom_sites_cartn_transform.mat_32 547s Target id: _atom_type.radius_contact 547s Target id: _refln.f_calc 547s Target id: _cell.reciprocal_length_c 547s Target id: _atom_type_scat.dispersion_imag 547s Found explicit loop category alias: q for atom_type_scat 547s Target id: model_site 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_type 547s Found category used as item tag: subscribing 547s Set sub_subject to atom_type 547s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 547s atomlist = list() 547s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 547s print('names in cat = %s' % repr(__pyallitems)) 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('names in cat -> %s' % repr(__pycitems)) 547s if len(__pycitems)==0: 547s __pydummy = ciffile['_atom_site.label'] 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('After category creation, names in cat ->' + repr(__pycitems)) 547s 547s __loop_range1 = range(len(ciffile[__pycitems[0]])) 547s for __pi1 in __loop_range1: 547s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 547s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 547s 547s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 547s 547s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 547s 547s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 547s 547s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 547s 547s 547s molelist = list() 547s dmin = ciffile['_geom.bond_distance_min'] 547s m = 0 547s n = 0 547s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 547s if m1!=0: 547s continue 547s 547s m = drel_runtime.aug_add(m,1) 547s 547s n = drel_runtime.aug_add(n,1) 547s 547s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 547s 547s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 547s 547s while True: 547s connect = "no" 547s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 547s if m2!=m: 547s continue 547s 547s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 547s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 547s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 547s print('names in cat = %s' % repr(__pyallitems)) 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('names in cat -> %s' % repr(__pycitems)) 547s if len(__pycitems)==0: 547s __pydummy = ciffile['_space_group_symop.id'] 547s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 547s print('After category creation, names in cat ->' + repr(__pycitems)) 547s 547s __loop_range2 = range(len(ciffile[__pycitems[0]])) 547s for ns in __loop_range2: 547s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 547s bxyz,tran = Closest( axyz,a2,ciffile) 547s 547s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 547s 547s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 547s 547s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 547s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 547s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 547s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 547s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 547s def SeitzFromJones (j,ciffile): 547s joneschrs = "123456xyz/,+- " 547s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 547s 547s axis = 0 547s 547s sign = 1 547s 547s inum = 0 547s 547s for i in range(0,numpy.subtract(len( j),1)+1,1): 547s c = j[i] 547s if c not in joneschrs: 547s print( 'illegal char in symmetry xyz') 547s 547s 547s if c==' ': 547s continue 547s 547s 547s if c==',': 547s axis = drel_runtime.aug_add(axis,1) 547s inum = 0 547s 547s sign = 1 547s 547s 547s elif c=='+': 547s sign = drel_runtime.drel_dot(+1,1) 547s 547s elif c=='-': 547s sign = drel_runtime.drel_dot(-1,1) 547s 547s elif c=='x': 547s s[axis,0] = sign 547s 547s elif c=='y': 547s s[axis,1] = sign 547s 547s elif c=='z': 547s s[axis,2] = sign 547s 547s else: 547s if inum==0: 547s m = int( c) 547s 547s if inum==1 and c!='/': 547s print( 'illegal num in symmetry xyz') 547s 547s 547s if inum==2: 547s n = int( c) 547s if n==5: 547s print( 'illegal translation in symmetry xyz') 547s 547s 547s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 547s 547s sign = 1 547s 547s 547s 547s inum = drel_runtime.aug_add(inum,1) 547s 547s 547s 547s 547s 547s SeitzFromJones = s 547s 547s 547s return SeitzFromJones 547s 547s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 547s def SymLat (s,ciffile): 547s if s[0]==' ': 547s v = StarList([5,5,5]) 547s 547s else: 547s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 547s 547s SymLat = numpy.subtract(v,5) 547s 547s 547s return SymLat 547s 547s Set sub_subject to space_group_symop 547s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 547s def SymEquiv (c,x,ciffile): 547s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 547s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 547s 547s 547s return SymEquiv 547s 547s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 547s def AtomType (s,ciffile): 547s m = len( s) 547s n = 1 547s 547s if m>1 and s[1] not in '0123456789': 547s n = 2 547s 547s 547s if m>2 and s[2] in '+-': 547s n = 3 547s 547s 547s if m>3 and s[3] in '+-': 547s n = 4 547s 547s 547s AtomType = s[0:n] 547s 547s 547s return AtomType 547s 547s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 547s def Symop (n,t,ciffile): 547s d = drel_runtime.drel_add(t,5) 547s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 547s 547s 547s return Symop 547s 547s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 547s def Closest (v,w,ciffile): 547s d = numpy.subtract(v,w) 547s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 547s 547s Closest = list( [drel_runtime.drel_add(v,t),t]) 547s 547s 547s return Closest 547s 547s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 547s def SymKey (s,ciffile): 547s if s=='.': 547s n = 1 547s 547s else: 547s n = int( s[0]) 547s 547s SymKey = n 547s 547s 547s return SymKey 547s 547s _cell.volume: is_value False provide_value False value '635.3' 547s CalcOldAlias target is '635.3' 547s All recursive calls will set allow_defaults to False 547s Recursion watch: call stack: ['_cell_volume'] 547s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 547s Executing function for _cell.volume: 547s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 547s Aliases for _cell.vector_a: [] 547s Executing function for _cell.vector_a: 547s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 547s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 547s Executing function for _cell.orthogonal_matrix: 547s _cell.length_a: is_value False provide_value True value '11.520(12)' 547s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 547s Multiply 11.52 and 0.9998942911478927 547s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 547s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 547s Executing function for _cell.reciprocal_angle_gamma: 547s :8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 547s /usr/lib/python3/dist-packages/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 547s return numpy.matrix(input_arg),True 547s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:69: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 547s return matrix(data, dtype=dtype, copy=False) 553s ._cell.angle_alpha: is_value False provide_value True value '90.00000' 553s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 553s Multiply 6.123233995736766e-17 and -0.014539825647274367 553s _cell.angle_gamma: is_value False provide_value True value '90.00000' 553s _cell.angle_alpha: is_value False provide_value True value '90.00000' 553s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 553s Multiply 1.0 and 0.9998942911478927 553s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 553s Multiply 11.518782234023725 and 1.0 553s _cell.length_a: is_value False provide_value True value '11.520(12)' 553s Multiply -1 and 11.52 553s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 553s Multiply -11.52 and 0.9998942911478927 553s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 553s Multiply -11.518782234023725 and -1.6081226496766364e-16 553s _cell.length_b: is_value False provide_value True value '11.210(11)' 553s _cell.angle_alpha: is_value False provide_value True value '90.00000' 553s Multiply 11.21 and 1.0 553s _cell.length_a: is_value False provide_value True value '11.520(12)' 553s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 553s Multiply 11.52 and -0.014539825647274367 553s _cell.length_b: is_value False provide_value True value '11.210(11)' 553s _cell.angle_alpha: is_value False provide_value True value '90.00000' 553s Multiply 11.21 and 6.123233995736766e-17 553s _cell.length_c: is_value False provide_value True value '4.920(5)' 553s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 553s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 553s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 553s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 553s Aliases for _cell.vector_b: [] 553s Executing function for _cell.vector_b: 553s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 553s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 553s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 553s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 553s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 553s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 553s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 553s Executing function for _cell.vector_c: 553s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 553s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 553s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 553s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 553s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 553s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 553s Set _cell_volume to derived value 635.2977003095574 553s CIF_CORE3.0.06 is a DDLm dictionary 553s Import mode All applied to following frames 553s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 553s TEMPL_ATTR1.4.08 is a DDLm dictionary 553s Import mode All applied to following frames 553s [] 553s Loopable cats:[] 553s Expansion list:{} 553s Expansion cat/obj values: {} 553s Keys for categories{} 553s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 553s COM_VAL1.4.05 is a DDLm dictionary 553s Import mode All applied to following frames 553s [] 553s Loopable cats:[] 553s Expansion list:{} 553s Expansion cat/obj values: {} 553s Keys for categories{} 553s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 553s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 553s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 553s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 553s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 553s Doing full dictionary initialisation 553s Target id: _exptl_crystal_face.hkl 553s Found explicit loop category alias: f for exptl_crystal_face 553s Target id: _space_group_symop.seitz_matrix 553s Target id: _geom_bond.distance 553s Found explicit loop category alias: b for geom_bond 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_site 553s Target id: atom_type 553s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 553s typelist = list() 553s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 553s print('names in cat = %s' % repr(__pyallitems)) 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('names in cat -> %s' % repr(__pycitems)) 553s if len(__pycitems)==0: 553s __pydummy = ciffile['_atom_site.label'] 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('After category creation, names in cat ->' + repr(__pycitems)) 553s 553s __loop_range1 = range(len(ciffile[__pycitems[0]])) 553s for __pi1 in __loop_range1: 553s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 553s if type not in typelist: 553s typelist = drel_runtime.aug_append(typelist,type) 553s 553s 553s 553s for type in copy(typelist): 553s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 553s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 553s 553s 553s 553s Target id: _atom_sites_fract_transform.vector 553s Found explicit loop category alias: t for atom_sites_fract_transform 553s Target id: _display_colour.rgb 553s Found explicit loop category alias: c for display_colour 553s Target id: _diffrn_reflns.limit_max 553s Found explicit loop category alias: t for diffrn_reflns 553s Target id: _geom_hbond.distance_da 553s Found explicit loop category alias: g for geom_hbond 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_site 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_site 553s Target id: _reflns.limit_max 553s Found explicit loop category alias: t for reflns 553s Target id: _atom_site_aniso.matrix_b 553s Found explicit loop category alias: a for atom_site_aniso 553s Target id: _refln.intensity_calc 553s Target id: _refln.f_squared_meas_su 553s Target id: _atom_type.number_in_cell 553s Found explicit loop category alias: t for atom_type 553s Target id: _space_group_symop.rt 553s Target id: _space_group_symop.r 553s Target id: _cell.volume 553s Found explicit loop category alias: c for cell 553s Target id: _exptl_crystal.colour 553s Target id: _space_group.multiplicity 553s Target id: geom_torsion 553s Syntax error at position 1410, line 7272 token =, value = 553s Surrounding text: .atom_site_label_1 = m1.label 553s .atom_site_label_2 *= m2.label 553s .atom_site_label_3 = m3.label 553s 553s Syntax error in method for geom_torsion; leaving as is 553s ("", 'SyntaxError()') 553s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 553s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 553s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 553s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 553s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 553s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 553s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 553s tok = call_errorfunc(self.errorfunc, errtoken, self) 553s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 553s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 553s r = errorfunc(token) 553s ^^^^^^^^^^^^^^^^ 553s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 553s raise SyntaxError 553s None 553s Target id: geom_contact 553s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 553s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 553s print('names in cat = %s' % repr(__pyallitems)) 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('names in cat -> %s' % repr(__pycitems)) 553s if len(__pycitems)==0: 553s __pydummy = ciffile['_model_site.label'] 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('After category creation, names in cat ->' + repr(__pycitems)) 553s 553s __loop_range1 = range(len(ciffile[__pycitems[0]])) 553s for __pi1 in __loop_range1: 553s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 553s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 553s 553s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 553s print('names in cat = %s' % repr(__pyallitems)) 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('names in cat -> %s' % repr(__pycitems)) 553s if len(__pycitems)==0: 553s __pydummy = ciffile['_model_site.label'] 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('After category creation, names in cat ->' + repr(__pycitems)) 553s 553s __loop_range2 = range(len(ciffile[__pycitems[0]])) 553s for __pi2 in __loop_range2: 553s if ciffile["_model_site.symop"][__pi2]!='1_555': 553s continue 553s 553s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 553s 553s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 553s 553s label = ciffile["_model_site.label"][__pi2] 553s 553s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 553s print('names in cat = %s' % repr(__pyallitems)) 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('names in cat -> %s' % repr(__pycitems)) 553s if len(__pycitems)==0: 553s __pydummy = ciffile['_space_group_symop.id'] 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('After category creation, names in cat ->' + repr(__pycitems)) 553s 553s __loop_range3 = range(len(ciffile[__pycitems[0]])) 553s for ns in __loop_range3: 553s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 553s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 553s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 553s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 553s tran = list( StarList([i,j,k])) 553s bxyz = drel_runtime.drel_add(axyz,tran) 553s 553s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 553s 553s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 553s 553s if dradc: 553s continue 553s 553s 553s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 553s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 553s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 553s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 553s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 553s 553s 553s 553s 553s 553s 553s 553s 553s 553s 553s 553s 553s Target id: _atom_site_aniso.type_symbol 553s Target id: _atom_site.type_symbol 553s Target id: _refine_diff.density_min 553s Target id: _atom_sites_cartn_transform.mat_13 553s Target id: _geom_hbond.angle_dha 553s Found explicit loop category alias: a for geom_hbond 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_site 553s Target id: _atom_type_scat.cromer_mann_coeffs 553s Found explicit loop category alias: t for atom_type_scat 553s Target id: _model_site.radius_contact 553s Found explicit loop category alias: m for model_site 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_type 553s Target id: _atom_sites_cartn_transform.vector 553s Target id: _cell.reciprocal_angle_alpha 553s Found explicit loop category alias: c for cell 553s Target id: _cell.reciprocal_vector_b 553s Found explicit loop category alias: c for cell 553s Target id: _model_site.type_symbol 553s Target id: _refine_ls.f_calc_precision 553s Target id: _model_site.adp_eigen_system 553s Target id: _cell.reciprocal_orthogonal_matrix 553s Target id: _refine_diff.density_rms 553s Target id: _atom_sites_cartn_transform.mat_33 553s Target id: _atom_sites_cartn_transform.matrix 553s Target id: _cell.reciprocal_angle_gamma 553s Found explicit loop category alias: c for cell 553s Target id: _refln.f_squared_meas 553s Target id: _refln.b_meas 553s Target id: _reflns_shell.d_res_limits 553s Found explicit loop category alias: s for reflns_shell 553s Target id: _cell.vector_c 553s Target id: _space_group_symop.t 553s Target id: _atom_sites_fract_transform.matrix 553s Found explicit loop category alias: a for atom_sites_fract_transform 553s Target id: _refine_diff.density_max 553s Target id: _diffrn_orient_matrix.ubij 553s Found explicit loop category alias: o for diffrn_orient_matrix 553s Target id: _cell.metric_tensor 553s Found explicit loop category alias: c for cell 553s Target id: _diffrn_standard_refln.hkl 553s Found explicit loop category alias: d for diffrn_standard_refln 553s Target id: _atom_site.site_symmetry_multiplicity 553s Found explicit loop category alias: a for atom_site 553s Target id: _refln.hkl 553s Found explicit loop category alias: r for refln 553s Target id: _atom_sites_cartn_transform.mat_22 553s Target id: _refln.a_meas 553s Target id: _model_site.radius_bond 553s Found explicit loop category alias: m for model_site 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_type 553s Target id: _cell.orthogonal_matrix 553s Found explicit loop category alias: c for cell 553s Target id: _refln.sin_theta_over_lambda 553s Found explicit loop category alias: r for refln 553s Target id: _atom_type_scat.dispersion_real 553s Found explicit loop category alias: q for atom_type_scat 553s Target id: _cell.reciprocal_vector_a 553s Found explicit loop category alias: c for cell 553s Target id: geom_bond 553s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 553s dmin = ciffile['_geom.bond_distance_min'] 553s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 553s print('names in cat = %s' % repr(__pyallitems)) 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('names in cat -> %s' % repr(__pycitems)) 553s if len(__pycitems)==0: 553s __pydummy = ciffile['_model_site.label'] 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('After category creation, names in cat ->' + repr(__pycitems)) 553s 553s __loop_range1 = range(len(ciffile[__pycitems[0]])) 553s for i in __loop_range1: 553s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 553s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 553s print('names in cat = %s' % repr(__pyallitems)) 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('names in cat -> %s' % repr(__pycitems)) 553s if len(__pycitems)==0: 553s __pydummy = ciffile['_model_site.label'] 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('After category creation, names in cat ->' + repr(__pycitems)) 553s 553s __loop_range2 = range(len(ciffile[__pycitems[0]])) 553s for j in __loop_range2: 553s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 553s continue 553s 553s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 553s 553s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 553s continue 553s 553s 553s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 553s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 553s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 553s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 553s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 553s 553s 553s 553s 553s 553s 553s Target id: _refln.b_calc 553s Target id: _geom_hbond.distance_dh 553s Found explicit loop category alias: g for geom_hbond 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_site 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_site 553s Target id: _atom_site.fract_xyz 553s Found explicit loop category alias: a for atom_site 553s Target id: _geom_hbond.distance_ha 553s Found explicit loop category alias: g for geom_hbond 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_site 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_site 553s Target id: _refln.f_complex 553s Found explicit loop category alias: r for refln 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_type_scat 553s Target id: _cell.atomic_mass 553s Target id: _cell.convert_uiso_to_uij 553s Found explicit loop category alias: c for cell 553s Target id: _atom_type_scat.hi_ang_fox_coeffs 553s Found explicit loop category alias: t for atom_type_scat 553s Target id: _atom_sites_cartn_transform.mat_21 553s Target id: _refln.phase_calc 553s Target id: _atom_sites_cartn_transform.mat_12 553s Target id: _exptl_crystal.density_diffrn 553s Target id: _model_site.adp_matrix_beta 553s Found explicit loop category alias: m for model_site 553s Set sub_subject to atom_site 553s Set sub_subject to space_group_symop 553s Target id: _diffrn_reflns_transf_matrix.tij 553s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 553s Target id: geom_angle 553s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 553s dmin = ciffile['_geom.bond_distance_min'] 553s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 553s print('names in cat = %s' % repr(__pyallitems)) 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('names in cat -> %s' % repr(__pycitems)) 553s if len(__pycitems)==0: 553s __pydummy = ciffile['_model_site.label'] 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('After category creation, names in cat ->' + repr(__pycitems)) 553s 553s __loop_range1 = range(len(ciffile[__pycitems[0]])) 553s for i in __loop_range1: 553s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 553s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 553s print('names in cat = %s' % repr(__pyallitems)) 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('names in cat -> %s' % repr(__pycitems)) 553s if len(__pycitems)==0: 553s __pydummy = ciffile['_model_site.label'] 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('After category creation, names in cat ->' + repr(__pycitems)) 553s 553s __loop_range2 = range(len(ciffile[__pycitems[0]])) 553s for j in __loop_range2: 553s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 553s continue 553s 553s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 553s 553s d1 = numpy.linalg.norm( v1) 553s 553s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 553s continue 553s 553s 553s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 553s 553s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 553s print('names in cat = %s' % repr(__pyallitems)) 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('names in cat -> %s' % repr(__pycitems)) 553s if len(__pycitems)==0: 553s __pydummy = ciffile['_model_site.label'] 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('After category creation, names in cat ->' + repr(__pycitems)) 553s 553s __loop_range3 = range(len(ciffile[__pycitems[0]])) 553s __loop_range3 = [a for a in __loop_range3 if a > j] 553s for k in __loop_range3: 553s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 553s continue 553s 553s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 553s 553s d2 = numpy.linalg.norm( v2) 553s 553s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 553s continue 553s 553s 553s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 553s 553s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 553s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 553s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 553s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 553s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 553s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 553s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 553s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 553s 553s 553s 553s 553s 553s 553s 553s 553s Target id: _atom_type_scat.dispersion 553s Found explicit loop category alias: s for atom_type_scat 553s Target id: _cell.reciprocal_length_a 553s Target id: _diffrn_reflns.limit_min 553s Found explicit loop category alias: t for diffrn_reflns 553s Target id: _geom_contact.distance 553s Found explicit loop category alias: c for geom_contact 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_site 553s Target id: _geom_angle.value 553s Found explicit loop category alias: a for geom_angle 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_site 553s Target id: _reflns.limit_min 553s Found explicit loop category alias: t for reflns 553s Target id: _diffrn_orient_refln.hkl 553s Found explicit loop category alias: a for diffrn_orient_refln 553s Target id: _model_site.fract_xyz 553s Found explicit loop category alias: m for model_site 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_site 553s Target id: _refln.f_meas 553s Target id: _diffrn_refln.hkl 553s Found explicit loop category alias: a for diffrn_refln 553s Target id: _cell.vector_a 553s Target id: _refln.a_calc 553s Target id: _atom_site_aniso.matrix_u 553s Found explicit loop category alias: a for atom_site_aniso 553s Target id: _space_group.crystal_system 553s Target id: _cell.convert_uij_to_betaij 553s Found explicit loop category alias: c for cell 553s Target id: _refln.f_squared_calc 553s Target id: _atom_sites_cartn_transform.mat_31 553s Target id: _cell.reciprocal_vector_c 553s Found explicit loop category alias: c for cell 553s Target id: _refln.f_meas_su 553s Target id: _cell.vector_b 553s Target id: _atom_sites_cartn_transform.mat_23 553s Target id: _atom_site.tensor_beta 553s Found explicit loop category alias: a for atom_site 553s Target id: _atom_sites_cartn_transform.mat_32 553s Target id: _atom_type.radius_contact 553s Target id: _refln.f_calc 553s Target id: _cell.reciprocal_length_c 553s Target id: _atom_type_scat.dispersion_imag 553s Found explicit loop category alias: q for atom_type_scat 553s Target id: model_site 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_type 553s Found category used as item tag: subscribing 553s Set sub_subject to atom_type 553s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 553s atomlist = list() 553s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 553s print('names in cat = %s' % repr(__pyallitems)) 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('names in cat -> %s' % repr(__pycitems)) 553s if len(__pycitems)==0: 553s __pydummy = ciffile['_atom_site.label'] 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('After category creation, names in cat ->' + repr(__pycitems)) 553s 553s __loop_range1 = range(len(ciffile[__pycitems[0]])) 553s for __pi1 in __loop_range1: 553s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 553s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 553s 553s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 553s 553s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 553s 553s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 553s 553s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 553s 553s 553s molelist = list() 553s dmin = ciffile['_geom.bond_distance_min'] 553s m = 0 553s n = 0 553s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 553s if m1!=0: 553s continue 553s 553s m = drel_runtime.aug_add(m,1) 553s 553s n = drel_runtime.aug_add(n,1) 553s 553s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 553s 553s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 553s 553s while True: 553s connect = "no" 553s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 553s if m2!=m: 553s continue 553s 553s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 553s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 553s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 553s print('names in cat = %s' % repr(__pyallitems)) 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('names in cat -> %s' % repr(__pycitems)) 553s if len(__pycitems)==0: 553s __pydummy = ciffile['_space_group_symop.id'] 553s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 553s print('After category creation, names in cat ->' + repr(__pycitems)) 553s 553s __loop_range2 = range(len(ciffile[__pycitems[0]])) 553s for ns in __loop_range2: 553s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 553s bxyz,tran = Closest( axyz,a2,ciffile) 553s 553s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 553s 553s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 553s 553s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 554s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 554s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 554s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 554s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 554s def SeitzFromJones (j,ciffile): 554s joneschrs = "123456xyz/,+- " 554s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 554s 554s axis = 0 554s 554s sign = 1 554s 554s inum = 0 554s 554s for i in range(0,numpy.subtract(len( j),1)+1,1): 554s c = j[i] 554s if c not in joneschrs: 554s print( 'illegal char in symmetry xyz') 554s 554s 554s if c==' ': 554s continue 554s 554s 554s if c==',': 554s axis = drel_runtime.aug_add(axis,1) 554s inum = 0 554s 554s sign = 1 554s 554s 554s elif c=='+': 554s sign = drel_runtime.drel_dot(+1,1) 554s 554s elif c=='-': 554s sign = drel_runtime.drel_dot(-1,1) 554s 554s elif c=='x': 554s s[axis,0] = sign 554s 554s elif c=='y': 554s s[axis,1] = sign 554s 554s elif c=='z': 554s s[axis,2] = sign 554s 554s else: 554s if inum==0: 554s m = int( c) 554s 554s if inum==1 and c!='/': 554s print( 'illegal num in symmetry xyz') 554s 554s 554s if inum==2: 554s n = int( c) 554s if n==5: 554s print( 'illegal translation in symmetry xyz') 554s 554s 554s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 554s 554s sign = 1 554s 554s 554s 554s inum = drel_runtime.aug_add(inum,1) 554s 554s 554s 554s 554s 554s SeitzFromJones = s 554s 554s 554s return SeitzFromJones 554s 554s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 554s def SymLat (s,ciffile): 554s if s[0]==' ': 554s v = StarList([5,5,5]) 554s 554s else: 554s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 554s 554s SymLat = numpy.subtract(v,5) 554s 554s 554s return SymLat 554s 554s Set sub_subject to space_group_symop 554s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 554s def SymEquiv (c,x,ciffile): 554s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 554s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 554s 554s 554s return SymEquiv 554s 554s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 554s def AtomType (s,ciffile): 554s m = len( s) 554s n = 1 554s 554s if m>1 and s[1] not in '0123456789': 554s n = 2 554s 554s 554s if m>2 and s[2] in '+-': 554s n = 3 554s 554s 554s if m>3 and s[3] in '+-': 554s n = 4 554s 554s 554s AtomType = s[0:n] 554s 554s 554s return AtomType 554s 554s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 554s def Symop (n,t,ciffile): 554s d = drel_runtime.drel_add(t,5) 554s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 554s 554s 554s return Symop 554s 554s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 554s def Closest (v,w,ciffile): 554s d = numpy.subtract(v,w) 554s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 554s 554s Closest = list( [drel_runtime.drel_add(v,t),t]) 554s 554s 554s return Closest 554s 554s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 554s def SymKey (s,ciffile): 554s if s=='.': 554s n = 1 554s 554s else: 554s n = int( s[0]) 554s 554s SymKey = n 554s 554s 554s return SymKey 554s 554s All recursive calls will set allow_defaults to False 554s Recursion watch: call stack: ['model_site'] 554s Aliases for model_site: [] 554s **Tried pullbacks, obtained for MODEL {} 554s Executing function for model_site: 554s names in cat = {'_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.B_22', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.occupancy', '_atom_site.chemical_conn_number', '_atom_site.constraints', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su'} 554s names in cat -> ['_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.label', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_22'] 554s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 554s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 554s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 554s Executing function for _atom_site.fract_xyz: 554s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 554s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 554s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 554s Function passed variables 0.5505 0.6374 0.1605 554s Function passed variables 0.4009 0.5162 0.229 554s Function passed variables 0.2501 0.5707 0.6014 554s Function passed variables 0.417 0.693 0.4954 554s Function passed variables 0.3145 0.6704 0.6425 554s Function passed variables 0.2789 0.7488 0.8378 554s Function passed variables 0.3417 0.8529 0.8859 554s Function passed variables 0.4445 0.8778 0.7425 554s Function passed variables 0.4797 0.7975 0.5487 554s Function passed variables 0.4549 0.6092 0.2873 554s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy'] 554s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 554s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 554s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 554s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 554s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 554s Aliases for _atom_sites_cartn_transform.matrix: [] 554s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 554s Executing function for _atom_sites_cartn_transform.matrix: 554s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 554s Aliases for _atom_sites_cartn_transform.mat_11: [] 554s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 554s Executing function for _atom_sites_cartn_transform.mat_11: 554s _cell.length_a: is_value False provide_value True value '11.520(12)' 554s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 554s Multiply 11.52 and 0.9998942911478927 554s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 554s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 554s Executing function for _cell.reciprocal_angle_gamma: 554s _cell.angle_alpha: is_value False provide_value True value '90.00000' 554s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 554s Multiply 6.123233995736766e-17 and -0.014539825647274367 554s _cell.angle_gamma: is_value False provide_value True value '90.00000' 554s _cell.angle_alpha: is_value False provide_value True value '90.00000' 554s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 554s Multiply 1.0 and 0.9998942911478927 554s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 554s Multiply 11.518782234023725 and 1.0 554s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 554s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 554s Aliases for _atom_sites_cartn_transform.mat_12: [] 554s Executing function for _atom_sites_cartn_transform.mat_12: 554s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 554s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 554s Aliases for _atom_sites_cartn_transform.mat_13: [] 554s Executing function for _atom_sites_cartn_transform.mat_13: 554s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 554s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 554s Aliases for _atom_sites_cartn_transform.mat_21: [] 554s Executing function for _atom_sites_cartn_transform.mat_21: 554s _cell.length_a: is_value False provide_value True value '11.520(12)' 554s Multiply -1 and 11.52 554s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 554s Multiply -11.52 and 0.9998942911478927 554s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 554s Multiply -11.518782234023725 and -1.6081226496766364e-16 554s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 554s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 554s Aliases for _atom_sites_cartn_transform.mat_22: [] 554s Executing function for _atom_sites_cartn_transform.mat_22: 554s _cell.length_b: is_value False provide_value True value '11.210(11)' 554s _cell.angle_alpha: is_value False provide_value True value '90.00000' 554s Multiply 11.21 and 1.0 554s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 554s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 554s Aliases for _atom_sites_cartn_transform.mat_23: [] 554s Executing function for _atom_sites_cartn_transform.mat_23: 554s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 554s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 554s Aliases for _atom_sites_cartn_transform.mat_31: [] 554s Executing function for _atom_sites_cartn_transform.mat_31: 554s _cell.length_a: is_value False provide_value True value '11.520(12)' 554s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 554s Multiply 11.52 and -0.014539825647274367 554s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 554s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 554s Aliases for _atom_sites_cartn_transform.mat_32: [] 554s Executing function for _atom_sites_cartn_transform.mat_32: 554s _cell.length_b: is_value False provide_value True value '11.210(11)' 554s _cell.angle_alpha: is_value False provide_value True value '90.00000' 554s Multiply 11.21 and 6.123233995736766e-17 554s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 554s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 554s Aliases for _atom_sites_cartn_transform.mat_33: [] 554s Executing function for _atom_sites_cartn_transform.mat_33: 554s _cell.length_c: is_value False provide_value True value '4.920(5)' 554s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 554s Set _atom_sites_cartn_transform.matrix to derived value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and [0.5505, 0.6374, 0.1605] 554s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 554s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 554s Executing function for _atom_site.type_symbol: 554s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 554s Function passed variables 'o1' 554s Function passed variables 'o2' 554s Function passed variables 'o3' 554s Function passed variables 'c1' 554s Function passed variables 'c2' 554s Function passed variables 'c3' 554s Function passed variables 'c4' 554s Function passed variables 'c5' 554s Function passed variables 'c6' 554s Function passed variables 'c7' 554s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy'] 554s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 554s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s Keyed packet: ['o', 0, 15.999, 12.0] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 554s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 554s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 554s Derivation of _atom_type.radius_bond failed, None returned 554s Warning: no way of deriving item model_site, allow_defaults is False 554s All recursive calls will set allow_defaults to True 554s Recursion watch: call stack: ['model_site'] 554s Aliases for model_site: [] 554s **Tried pullbacks, obtained for MODEL {} 554s Executing function for model_site: 554s names in cat = {'_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.B_22', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.occupancy', '_atom_site.chemical_conn_number', '_atom_site.constraints', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su'} 554s names in cat -> ['_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.label', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_22'] 554s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 554s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s Keyed packet: ['o', 0, 15.999, 12.0] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 554s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 554s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.atomic_mass'] 554s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 554s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 554s Executing function for _atom_type.radius_contact: 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s Function passed variables 0.74 554s Function passed variables 0.77 554s Function passed variables 0.37 554s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.radius_bond'] 554s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 554s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 554s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 554s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 554s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 554s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 554s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s :3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 554s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 554s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 554s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 554s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 554s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 554s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 554s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 554s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 554s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 554s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 554s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 554s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 554s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 554s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 554s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 554s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 554s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 554s **Tried pullbacks, obtained for geom {} 554s Set _geom.bond_distance_min to derived value 0.2 554s Removal Warning: [['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 554s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 554s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 554s Set _geom.bond_distance_incr to derived value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.operation_xyz'] 554s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 554s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 554s Aliases for _space_group_symop.r: [] 554s Executing function for _space_group_symop.r: 554s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 554s Aliases for _space_group_symop.seitz_matrix: [] 554s Executing function for _space_group_symop.seitz_matrix: 554s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 554s Function passed variables '+x,+y,+z' 554s Multiply 1 and 1 554s Multiply 1 and 1 554s Multiply 1 and 1 554s Function passed variables '1/2-x,1/2+y,-z' 554s Multiply 1 and 1 554s Multiply -1 and 1 554s Multiply 1 and 1 554s Multiply 1 and 1 554s Multiply -1 and 1 554s Function passed variables '-x,-y,-z' 554s Multiply -1 and 1 554s Multiply -1 and 1 554s Multiply -1 and 1 554s Function passed variables '1/2+x,1/2-y,+z' 554s Multiply 1 and 1 554s Multiply 1 and 1 554s Multiply 1 and 1 554s Multiply -1 and 1 554s Multiply 1 and 1 554s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 554s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 554s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 554s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 554s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 554s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 554s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 554s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 554s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 554s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and array([0.5505, 0.6374, 0.1605]) 554s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 554s Aliases for _space_group_symop.t: [] 554s Executing function for _space_group_symop.t: 554s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s Function passed variables array([[1., 0., 0., 0.], 554s [0., 1., 0., 0.], 554s [0., 0., 1., 0.], 554s [0., 0., 0., 1.]]) 554s Function passed variables array([[-1. , 0. , 0. , 0.5], 554s [ 0. , 1. , 0. , 0.5], 554s [ 0. , 0. , -1. , 0. ], 554s [ 0. , 0. , 0. , 1. ]]) 554s Function passed variables array([[-1., 0., 0., 0.], 554s [ 0., -1., 0., 0.], 554s [ 0., 0., -1., 0.], 554s [ 0., 0., 0., 1.]]) 554s Function passed variables array([[ 1. , 0. , 0. , 0.5], 554s [ 0. , -1. , 0. , 0.5], 554s [ 0. , 0. , 1. , 0. ], 554s [ 0. , 0. , 0. , 1. ]]) 554s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.operation_xyz'] 554s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 554s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 554s Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 554s Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 554s Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 554s _geom.bond_distance_incr: is_value True provide_value True value 0.2 554s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 554s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 554s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[1., 0., 0.], 554s [0., 1., 0.], 554s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., 1., 0.], 554s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[-1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 554s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 554s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 554s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 554s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 554s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 554s Multiply array([[ 1., 0., 0.], 554s [ 0., -1., 0.], 554s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 554s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 555s Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 555s Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 555s Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 555s Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 555s Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[1., 0., 0.], 555s [0., 1., 0.], 555s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., 1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[-1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 555s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 555s Multiply array([[ 1., 0., 0.], 555s [ 0., -1., 0.], 555s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 555s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 555s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 555s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 555s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 555s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 555s _geom.bond_distance_incr: is_value True provide_value True value 0.2 555s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 555s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 555s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 556s Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 556s _geom.bond_distance_incr: is_value True provide_value True value 0.2 556s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 556s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 556s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[1., 0., 0.], 556s [0., 1., 0.], 556s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., 1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[-1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 556s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 556s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 556s Multiply array([[ 1., 0., 0.], 556s [ 0., -1., 0.], 556s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 556s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 556s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 556s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 556s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 557s Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 2] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 557s Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 3] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 557s Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 4] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 557s Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 5] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 557s Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 6] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[ 1., 0., 0.], 557s [ 0., -1., 0.], 557s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 557s _geom.bond_distance_incr: is_value True provide_value True value 0.2 557s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 557s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 557s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[1., 0., 0.], 557s [0., 1., 0.], 557s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 557s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 557s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 557s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 557s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 557s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 557s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 557s Multiply array([[-1., 0., 0.], 557s [ 0., 1., 0.], 557s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 558s Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 7] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 558s Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 8] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 558s Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 9] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 558s Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 10] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 558s _geom.bond_distance_incr: is_value True provide_value True value 0.2 558s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 558s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 558s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[1., 0., 0.], 558s [0., 1., 0.], 558s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., 1., 0.], 558s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[-1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 558s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s Multiply array([[ 1., 0., 0.], 558s [ 0., -1., 0.], 558s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 558s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 558s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 558s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 558s Adding _model_site.label, found pre-existing names: [] 558s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 558s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 558s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 558s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label']} 558s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 558s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 558s _model_site.symop: is_value False provide_value True value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 558s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop']} 558s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label'] 558s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 558s _model_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 558s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz']} 558s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.symop', '_model_site.fract_xyz', '_model_site.label'] 558s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 558s _model_site.Cartn_xyz: is_value False provide_value True value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 558s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz']} 558s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.symop', '_model_site.fract_xyz', '_model_site.label', '_model_site.cartn_xyz'] 558s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 558s _model_site.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 558s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond']} 558s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.radius_bond', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label', '_model_site.cartn_xyz'] 558s _model_site.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 558s Turning [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] into string 558s _model_site.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 558s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact']} 558s Adding _model_site.index, found pre-existing names: ['_model_site.radius_contact', '_model_site.radius_bond', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label', '_model_site.cartn_xyz'] 558s _model_site.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 558s Turning [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] into string 558s _model_site.index: is_value True provide_value True value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] 558s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index']} 558s Adding _model_site.mole_index, found pre-existing names: ['_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label', '_model_site.cartn_xyz'] 558s _model_site.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 558s Turning [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] into string 558s _model_site.mole_index: is_value True provide_value True value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] 558s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index', '_model_site.mole_index']} 558s Fixing item order for [] 558s Set model_site to derived value {'_model_site.label': ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'], '_model_site.symop': ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'], '_model_site.fract_xyz': [array([0.5505, 0.6374, 0.1605]), array([0.4549, 0.6092, 0.2873]), array([0.4009, 0.5162, 0.229 ]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.4797, 0.7975, 0.5487]), array([0.2501, 0.5707, 0.6014]), array([0.2789, 0.7488, 0.8378]), array([0.4445, 0.8778, 0.7425]), array([0.3417, 0.8529, 0.8859]), array([0.4009, 0.5162, 0.229 ]), array([0.2501, 0.5707, 0.6014]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.2789, 0.7488, 0.8378]), array([0.3417, 0.8529, 0.8859]), array([0.4445, 0.8778, 0.7425]), array([0.4797, 0.7975, 0.5487]), array([0.4549, 0.6092, 0.2873])], '_model_site.Cartn_xyz': [array([6.34108962, 7.145254 , 0.69745192]), array([5.23989404, 6.829132 , 1.3373208 ]), array([4.6178798 , 5.786602 , 1.05952973]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([5.52555984, 8.939975 , 2.61925483]), array([2.88084744, 6.397547 , 2.91699655]), array([3.21258837, 8.394048 , 4.07526059]), array([5.1200987 , 9.840138 , 3.57864679]), array([3.93596789, 9.561009 , 4.30139366]), array([4.6178798 , 5.786602 , 1.05952973]), array([2.88084744, 6.397547 , 2.91699655]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([3.21258837, 8.394048 , 4.07526059]), array([3.93596789, 9.561009 , 4.30139366]), array([5.1200987 , 9.840138 , 3.57864679]), array([5.52555984, 8.939975 , 2.61925483]), array([5.23989404, 6.829132 , 1.3373208 ])], '_model_site.radius_bond': [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77], '_model_site.radius_contact': [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02], '_model_site.index': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19], '_model_site.mole_index': [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]} 558s **Updated block: 558s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 558s _chemical_formula.weight: is_value False provide_value False value '132.07' 558s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 558s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 558s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 558s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 558s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 558s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 558s _space_group_symop.t: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 558s _cell.length_a: is_value False provide_value False value '11.520(12)' 558s _cell.length_b: is_value False provide_value False value '11.210(11)' 558s _cell.length_c: is_value False provide_value False value '4.920(5)' 558s _cell.angle_alpha: is_value False provide_value False value '90.00000' 558s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 558s _cell.angle_gamma: is_value False provide_value False value '90.00000' 558s _cell.volume: is_value False provide_value False value '635.3' 558s _cell.formula_units_z: is_value False provide_value False value '4' 558s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 558s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 558s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 558s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 558s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 558s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 558s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 558s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 558s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 558s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 558s Turning [0.74, 0.77, 0.37] into string 558s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 558s Turning [1.99, 2.02, 1.62] into string 558s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 558s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 558s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 558s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 558s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 558s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 558s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 558s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 558s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 558s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 558s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 558s _atom_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 558s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 558s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 558s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 558s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 558s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 558s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 558s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 558s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 558s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 558s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 558s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 558s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 558s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 558s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 558s Turning 90.00000000000001 into string 558s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 558s Turning 11.518782234023725 into string 558s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 558s Turning 0.0 into string 558s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 558s Turning 0.0 into string 558s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 558s Turning 1.8523614607226397e-15 into string 558s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 558s Turning 11.21 into string 558s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 558s Turning 0.0 into string 558s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 558s Turning -0.1674987914566007 into string 558s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 558s Turning 6.864145309220915e-16 into string 558s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 558s Turning 4.92 into string 558s _atom_sites_cartn_transform.matrix: is_value False provide_value False value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 558s _geom.bond_distance_min: is_value True provide_value False value 0.2 558s Turning 0.2 into string 558s _geom.bond_distance_incr: is_value True provide_value False value 0.2 558s Turning 0.2 into string 558s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 558s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 558s _model_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 558s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 558s _model_site.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 558s Turning [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] into string 558s _model_site.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 558s Turning [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] into string 558s _model_site.index: is_value True provide_value False value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] 558s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 558s _model_site.mole_index: is_value True provide_value False value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] 558s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 558s 558s _chemical_formula.sum 'C7 H6 O3' 558s _chemical_formula.weight 132.07 558s _space_group.crystal_system monoclinic 558s _space_group.name_H-M_full P_1_21/a_1 558s _space_group.name_Hall -p_2yab 558s loop_ 558s _space_group_symop.operation_xyz 558s _space_group_symop.seitz_matrix 558s _space_group_symop.r 558s _space_group_symop.t 558s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 558s [0.0 1.0 0.0 0.0] 558s [0.0 0.0 1.0 0.0] 558s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 558s [0.0 1.0 0.0] 558s [0.0 0.0 1.0]] [0.0 0.0 0.0] 558s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 558s [0.0 1.0 0.0 0.5] 558s [0.0 0.0 -1.0 0.0] 558s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 558s [0.0 1.0 0.0] 558s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 558s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 558s [0.0 -1.0 0.0 0.0] 558s [0.0 0.0 -1.0 0.0] 558s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 558s [0.0 -1.0 0.0] 558s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 558s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 558s [0.0 -1.0 0.0 0.5] 558s [0.0 0.0 1.0 0.0] 558s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 558s [0.0 -1.0 0.0] 558s [0.0 0.0 1.0]] [0.5 0.5 0.0] 558s _cell.length_a 11.520(12) 558s _cell.length_b 11.210(11) 558s _cell.length_c 4.920(5) 558s _cell.angle_alpha 90.00000 558s _cell.angle_beta 90.8331(5) 558s _cell.angle_gamma 90.00000 558s _cell.volume 635.3 558s _cell.formula_units_Z 4 558s _exptl_crystal.density_diffrn 1.444 558s _exptl_crystal.density_meas 1.234 558s _diffrn_radiation.type 'Cu K\a' 558s loop_ 558s _diffrn_radiation_wavelength.id 558s _diffrn_radiation_wavelength.value 558s lambda1 1.5418 558s loop_ 558s _atom_type.symbol 558s _atom_type.oxidation_number 558s _atom_type.atomic_mass 558s _atom_type.number_in_cell 558s _atom_type.radius_bond 558s _atom_type.radius_contact 558s O 0 15.999 12 0.74 1.99 558s C 0 12.011 28 0.77 2.02 558s H 0 1.008 24 0.37 1.62 558s loop_ 558s _atom_type_scat.symbol 558s _atom_type_scat.dispersion_real 558s _atom_type_scat.dispersion_imag 558s _atom_type_scat.source 558s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 558s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 558s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 558s loop_ 558s _atom_site.label 558s _atom_site.fract_x 558s _atom_site.fract_y 558s _atom_site.fract_z 558s _atom_site.U_iso_or_equiv 558s _atom_site.adp_type 558s _atom_site.occupancy 558s _atom_site.fract_xyz 558s _atom_site.type_symbol 558s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 558s [0.5505 0.6374 0.1605] o 558s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 558s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 558s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 558s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 558s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 558s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 558s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 558s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 558s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 558s loop_ 558s _atom_site_aniso.label 558s _atom._site_aniso.U_11 558s _atom_site_aniso.U_22 558s _atom_site_aniso.U_33 558s _atom_site_aniso.U_12 558s _atom_site_aniso.U_13 558s _atom_site_aniso.U_23 558s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 558s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 558s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 558s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 558s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 558s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 558s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 558s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 558s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 558s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 558s loop_ 558s _refln.index_h 558s _refln.index_k 558s _refln.index_l 558s _refln.F_meas 558s _refln.F_calc 558s 0 0 3 26.557 23.993 558s 0 1 1 33.109 32.058 558s 1 1 1 9.008 6.604 558s _cell.reciprocal_angle_gamma 90.00000000000001 558s _atom_sites_cartn_transform.mat_11 11.518782234023725 558s _atom_sites_cartn_transform.mat_12 0.0 558s _atom_sites_cartn_transform.mat_13 0.0 558s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 558s _atom_sites_cartn_transform.mat_22 11.21 558s _atom_sites_cartn_transform.mat_23 0.0 558s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 558s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 558s _atom_sites_cartn_transform.mat_33 4.92 558s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 558s [1.8523614607226397e-15 11.21 0.0] 558s [-0.1674987914566007 6.864145309220915e-16 558s 4.92]] 558s _geom.bond_distance_min 0.2 558s _geom.bond_distance_incr 0.2 558s loop_ 558s _model_site.label 558s _model_site.symop 558s _model_site.fract_xyz 558s _model_site.Cartn_xyz 558s _model_site.radius_bond 558s _model_site.radius_contact 558s _model_site.index 558s _model_site.mole_index 558s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 558s 7.145254000000001 558s 0.6974519153031418] 0.74 1.99 558s 1 1 558s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 558s 1.3373207997663927] 0.77 2.02 2 1 558s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 558s 1.0595297345050492] 0.74 1.99 3 1 558s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 558s 2.3675210039625982] 0.77 2.02 4 1 558s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 558s 3.1084216300868994] 0.77 2.02 5 1 558s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 558s 2.619254829738269] 0.77 2.02 6 1 558s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 558s 2.9169965522567045] 0.74 1.99 7 1 558s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 558s 4.075260587062755] 0.77 2.02 8 1 558s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 558s 3.578646787197542] 0.77 2.02 9 1 558s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 558s 4.30139366295928] 0.77 2.02 10 1 558s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 558s 1.0595297345050492] 0.74 1.99 11 2 558s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 558s 2.9169965522567045] 0.74 1.99 12 3 558s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 558s 2.3675210039625982] 0.77 2.02 13 4 558s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 558s 3.1084216300868994] 0.77 2.02 14 5 558s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 558s 4.075260587062755] 0.77 2.02 15 6 558s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 558s 4.30139366295928] 0.77 2.02 16 7 558s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 558s 3.578646787197542] 0.77 2.02 17 8 558s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 558s 2.619254829738269] 0.77 2.02 18 9 558s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 563s 1.3373207997663927] 0.77 2.02 19 10 563s CIF_CORE3.0.06 is a DDLm dictionary 563s Import mode All applied to following frames 563s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 563s TEMPL_ATTR1.4.08 is a DDLm dictionary 563s Import mode All applied to following frames 563s [] 563s Loopable cats:[] 563s Expansion list:{} 563s Expansion cat/obj values: {} 563s Keys for categories{} 563s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 563s COM_VAL1.4.05 is a DDLm dictionary 563s Import mode All applied to following frames 563s [] 563s Loopable cats:[] 563s Expansion list:{} 563s Expansion cat/obj values: {} 563s Keys for categories{} 563s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 563s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 563s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 563s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 563s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 563s Doing full dictionary initialisation 563s Target id: _exptl_crystal_face.hkl 563s Found explicit loop category alias: f for exptl_crystal_face 563s Target id: _space_group_symop.seitz_matrix 563s Target id: _geom_bond.distance 563s Found explicit loop category alias: b for geom_bond 563s Found category used as item tag: subscribing 563s Set sub_subject to atom_site 563s Target id: atom_type 563s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 563s typelist = list() 563s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 563s print('names in cat = %s' % repr(__pyallitems)) 563s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 563s print('names in cat -> %s' % repr(__pycitems)) 563s if len(__pycitems)==0: 563s __pydummy = ciffile['_atom_site.label'] 563s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 563s print('After category creation, names in cat ->' + repr(__pycitems)) 563s 563s __loop_range1 = range(len(ciffile[__pycitems[0]])) 563s for __pi1 in __loop_range1: 563s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 563s if type not in typelist: 563s typelist = drel_runtime.aug_append(typelist,type) 563s 563s 563s 563s for type in copy(typelist): 563s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 563s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 563s 563s 563s 563s Target id: _atom_sites_fract_transform.vector 563s Found explicit loop category alias: t for atom_sites_fract_transform 563s Target id: _display_colour.rgb 563s Found explicit loop category alias: c for display_colour 563s Target id: _diffrn_reflns.limit_max 563s Found explicit loop category alias: t for diffrn_reflns 563s Target id: _geom_hbond.distance_da 563s Found explicit loop category alias: g for geom_hbond 563s Found category used as item tag: subscribing 563s Set sub_subject to atom_site 563s Found category used as item tag: subscribing 563s Set sub_subject to atom_site 563s Target id: _reflns.limit_max 563s Found explicit loop category alias: t for reflns 563s Target id: _atom_site_aniso.matrix_b 563s Found explicit loop category alias: a for atom_site_aniso 563s Target id: _refln.intensity_calc 563s Target id: _refln.f_squared_meas_su 563s Target id: _atom_type.number_in_cell 563s Found explicit loop category alias: t for atom_type 563s Target id: _space_group_symop.rt 563s Target id: _space_group_symop.r 563s Target id: _cell.volume 564s Found explicit loop category alias: c for cell 564s Target id: _exptl_crystal.colour 564s Target id: _space_group.multiplicity 564s Target id: geom_torsion 564s Syntax error at position 1410, line 13326 token =, value = 564s Surrounding text: .atom_site_label_1 = m1.label 564s .atom_site_label_2 *= m2.label 564s .atom_site_label_3 = m3.label 564s 564s Syntax error in method for geom_torsion; leaving as is 564s ("", 'SyntaxError()') 564s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 564s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 564s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 564s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 564s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 564s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 564s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 564s tok = call_errorfunc(self.errorfunc, errtoken, self) 564s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 564s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 564s r = errorfunc(token) 564s ^^^^^^^^^^^^^^^^ 564s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 564s raise SyntaxError 564s None 564s Target id: geom_contact 564s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 564s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 564s print('names in cat = %s' % repr(__pyallitems)) 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('names in cat -> %s' % repr(__pycitems)) 564s if len(__pycitems)==0: 564s __pydummy = ciffile['_model_site.label'] 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('After category creation, names in cat ->' + repr(__pycitems)) 564s 564s __loop_range1 = range(len(ciffile[__pycitems[0]])) 564s for __pi1 in __loop_range1: 564s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 564s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 564s 564s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 564s print('names in cat = %s' % repr(__pyallitems)) 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('names in cat -> %s' % repr(__pycitems)) 564s if len(__pycitems)==0: 564s __pydummy = ciffile['_model_site.label'] 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('After category creation, names in cat ->' + repr(__pycitems)) 564s 564s __loop_range2 = range(len(ciffile[__pycitems[0]])) 564s for __pi2 in __loop_range2: 564s if ciffile["_model_site.symop"][__pi2]!='1_555': 564s continue 564s 564s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 564s 564s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 564s 564s label = ciffile["_model_site.label"][__pi2] 564s 564s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 564s print('names in cat = %s' % repr(__pyallitems)) 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('names in cat -> %s' % repr(__pycitems)) 564s if len(__pycitems)==0: 564s __pydummy = ciffile['_space_group_symop.id'] 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('After category creation, names in cat ->' + repr(__pycitems)) 564s 564s __loop_range3 = range(len(ciffile[__pycitems[0]])) 564s for ns in __loop_range3: 564s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 564s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 564s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 564s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 564s tran = list( StarList([i,j,k])) 564s bxyz = drel_runtime.drel_add(axyz,tran) 564s 564s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 564s 564s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 564s 564s if dradc: 564s continue 564s 564s 564s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 564s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 564s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 564s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 564s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 564s 564s 564s 564s 564s 564s 564s 564s 564s 564s 564s 564s 564s Target id: _atom_site_aniso.type_symbol 564s Target id: _atom_site.type_symbol 564s Target id: _refine_diff.density_min 564s Target id: _atom_sites_cartn_transform.mat_13 564s Target id: _geom_hbond.angle_dha 564s Found explicit loop category alias: a for geom_hbond 564s Found category used as item tag: subscribing 564s Set sub_subject to atom_site 564s Target id: _atom_type_scat.cromer_mann_coeffs 564s Found explicit loop category alias: t for atom_type_scat 564s Target id: _model_site.radius_contact 564s Found explicit loop category alias: m for model_site 564s Found category used as item tag: subscribing 564s Set sub_subject to atom_type 564s Target id: _atom_sites_cartn_transform.vector 564s Target id: _cell.reciprocal_angle_alpha 564s Found explicit loop category alias: c for cell 564s Target id: _cell.reciprocal_vector_b 564s Found explicit loop category alias: c for cell 564s Target id: _model_site.type_symbol 564s Target id: _refine_ls.f_calc_precision 564s Target id: _model_site.adp_eigen_system 564s Target id: _cell.reciprocal_orthogonal_matrix 564s Target id: _refine_diff.density_rms 564s Target id: _atom_sites_cartn_transform.mat_33 564s Target id: _atom_sites_cartn_transform.matrix 564s Target id: _cell.reciprocal_angle_gamma 564s Found explicit loop category alias: c for cell 564s Target id: _refln.f_squared_meas 564s Target id: _refln.b_meas 564s Target id: _reflns_shell.d_res_limits 564s Found explicit loop category alias: s for reflns_shell 564s Target id: _cell.vector_c 564s Target id: _space_group_symop.t 564s Target id: _atom_sites_fract_transform.matrix 564s Found explicit loop category alias: a for atom_sites_fract_transform 564s Target id: _refine_diff.density_max 564s Target id: _diffrn_orient_matrix.ubij 564s Found explicit loop category alias: o for diffrn_orient_matrix 564s Target id: _cell.metric_tensor 564s Found explicit loop category alias: c for cell 564s Target id: _diffrn_standard_refln.hkl 564s Found explicit loop category alias: d for diffrn_standard_refln 564s Target id: _atom_site.site_symmetry_multiplicity 564s Found explicit loop category alias: a for atom_site 564s Target id: _refln.hkl 564s Found explicit loop category alias: r for refln 564s Target id: _atom_sites_cartn_transform.mat_22 564s Target id: _refln.a_meas 564s Target id: _model_site.radius_bond 564s Found explicit loop category alias: m for model_site 564s Found category used as item tag: subscribing 564s Set sub_subject to atom_type 564s Target id: _cell.orthogonal_matrix 564s Found explicit loop category alias: c for cell 564s Target id: _refln.sin_theta_over_lambda 564s Found explicit loop category alias: r for refln 564s Target id: _atom_type_scat.dispersion_real 564s Found explicit loop category alias: q for atom_type_scat 564s Target id: _cell.reciprocal_vector_a 564s Found explicit loop category alias: c for cell 564s Target id: geom_bond 564s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 564s dmin = ciffile['_geom.bond_distance_min'] 564s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 564s print('names in cat = %s' % repr(__pyallitems)) 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('names in cat -> %s' % repr(__pycitems)) 564s if len(__pycitems)==0: 564s __pydummy = ciffile['_model_site.label'] 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('After category creation, names in cat ->' + repr(__pycitems)) 564s 564s __loop_range1 = range(len(ciffile[__pycitems[0]])) 564s for i in __loop_range1: 564s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 564s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 564s print('names in cat = %s' % repr(__pyallitems)) 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('names in cat -> %s' % repr(__pycitems)) 564s if len(__pycitems)==0: 564s __pydummy = ciffile['_model_site.label'] 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('After category creation, names in cat ->' + repr(__pycitems)) 564s 564s __loop_range2 = range(len(ciffile[__pycitems[0]])) 564s for j in __loop_range2: 564s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 564s continue 564s 564s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 564s 564s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 564s continue 564s 564s 564s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 564s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 564s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 564s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 564s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 564s 564s 564s 564s 564s 564s 564s Target id: _refln.b_calc 564s Target id: _geom_hbond.distance_dh 564s Found explicit loop category alias: g for geom_hbond 564s Found category used as item tag: subscribing 564s Set sub_subject to atom_site 564s Found category used as item tag: subscribing 564s Set sub_subject to atom_site 564s Target id: _atom_site.fract_xyz 564s Found explicit loop category alias: a for atom_site 564s Target id: _geom_hbond.distance_ha 564s Found explicit loop category alias: g for geom_hbond 564s Found category used as item tag: subscribing 564s Set sub_subject to atom_site 564s Found category used as item tag: subscribing 564s Set sub_subject to atom_site 564s Target id: _refln.f_complex 564s Found explicit loop category alias: r for refln 564s Found category used as item tag: subscribing 564s Set sub_subject to atom_type_scat 564s Target id: _cell.atomic_mass 564s Target id: _cell.convert_uiso_to_uij 564s Found explicit loop category alias: c for cell 564s Target id: _atom_type_scat.hi_ang_fox_coeffs 564s Found explicit loop category alias: t for atom_type_scat 564s Target id: _atom_sites_cartn_transform.mat_21 564s Target id: _refln.phase_calc 564s Target id: _atom_sites_cartn_transform.mat_12 564s Target id: _exptl_crystal.density_diffrn 564s Target id: _model_site.adp_matrix_beta 564s Found explicit loop category alias: m for model_site 564s Set sub_subject to atom_site 564s Set sub_subject to space_group_symop 564s Target id: _diffrn_reflns_transf_matrix.tij 564s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 564s Target id: geom_angle 564s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 564s dmin = ciffile['_geom.bond_distance_min'] 564s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 564s print('names in cat = %s' % repr(__pyallitems)) 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('names in cat -> %s' % repr(__pycitems)) 564s if len(__pycitems)==0: 564s __pydummy = ciffile['_model_site.label'] 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('After category creation, names in cat ->' + repr(__pycitems)) 564s 564s __loop_range1 = range(len(ciffile[__pycitems[0]])) 564s for i in __loop_range1: 564s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 564s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 564s print('names in cat = %s' % repr(__pyallitems)) 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('names in cat -> %s' % repr(__pycitems)) 564s if len(__pycitems)==0: 564s __pydummy = ciffile['_model_site.label'] 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('After category creation, names in cat ->' + repr(__pycitems)) 564s 564s __loop_range2 = range(len(ciffile[__pycitems[0]])) 564s for j in __loop_range2: 564s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 564s continue 564s 564s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 564s 564s d1 = numpy.linalg.norm( v1) 564s 564s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 564s continue 564s 564s 564s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 564s 564s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 564s print('names in cat = %s' % repr(__pyallitems)) 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('names in cat -> %s' % repr(__pycitems)) 564s if len(__pycitems)==0: 564s __pydummy = ciffile['_model_site.label'] 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('After category creation, names in cat ->' + repr(__pycitems)) 564s 564s __loop_range3 = range(len(ciffile[__pycitems[0]])) 564s __loop_range3 = [a for a in __loop_range3 if a > j] 564s for k in __loop_range3: 564s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 564s continue 564s 564s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 564s 564s d2 = numpy.linalg.norm( v2) 564s 564s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 564s continue 564s 564s 564s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 564s 564s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 564s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 564s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 564s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 564s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 564s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 564s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 564s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 564s 564s 564s 564s 564s 564s 564s 564s 564s Target id: _atom_type_scat.dispersion 564s Found explicit loop category alias: s for atom_type_scat 564s Target id: _cell.reciprocal_length_a 564s Target id: _diffrn_reflns.limit_min 564s Found explicit loop category alias: t for diffrn_reflns 564s Target id: _geom_contact.distance 564s Found explicit loop category alias: c for geom_contact 564s Found category used as item tag: subscribing 564s Set sub_subject to atom_site 564s Target id: _geom_angle.value 564s Found explicit loop category alias: a for geom_angle 564s Found category used as item tag: subscribing 564s Set sub_subject to atom_site 564s Target id: _reflns.limit_min 564s Found explicit loop category alias: t for reflns 564s Target id: _diffrn_orient_refln.hkl 564s Found explicit loop category alias: a for diffrn_orient_refln 564s Target id: _model_site.fract_xyz 564s Found explicit loop category alias: m for model_site 564s Found category used as item tag: subscribing 564s Set sub_subject to atom_site 564s Target id: _refln.f_meas 564s Target id: _diffrn_refln.hkl 564s Found explicit loop category alias: a for diffrn_refln 564s Target id: _cell.vector_a 564s Target id: _refln.a_calc 564s Target id: _atom_site_aniso.matrix_u 564s Found explicit loop category alias: a for atom_site_aniso 564s Target id: _space_group.crystal_system 564s Target id: _cell.convert_uij_to_betaij 564s Found explicit loop category alias: c for cell 564s Target id: _refln.f_squared_calc 564s Target id: _atom_sites_cartn_transform.mat_31 564s Target id: _cell.reciprocal_vector_c 564s Found explicit loop category alias: c for cell 564s Target id: _refln.f_meas_su 564s Target id: _cell.vector_b 564s Target id: _atom_sites_cartn_transform.mat_23 564s Target id: _atom_site.tensor_beta 564s Found explicit loop category alias: a for atom_site 564s Target id: _atom_sites_cartn_transform.mat_32 564s Target id: _atom_type.radius_contact 564s Target id: _refln.f_calc 564s Target id: _cell.reciprocal_length_c 564s Target id: _atom_type_scat.dispersion_imag 564s Found explicit loop category alias: q for atom_type_scat 564s Target id: model_site 564s Found category used as item tag: subscribing 564s Set sub_subject to atom_type 564s Found category used as item tag: subscribing 564s Set sub_subject to atom_type 564s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 564s atomlist = list() 564s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 564s print('names in cat = %s' % repr(__pyallitems)) 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('names in cat -> %s' % repr(__pycitems)) 564s if len(__pycitems)==0: 564s __pydummy = ciffile['_atom_site.label'] 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('After category creation, names in cat ->' + repr(__pycitems)) 564s 564s __loop_range1 = range(len(ciffile[__pycitems[0]])) 564s for __pi1 in __loop_range1: 564s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 564s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 564s 564s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 564s 564s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 564s 564s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 564s 564s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 564s 564s 564s molelist = list() 564s dmin = ciffile['_geom.bond_distance_min'] 564s m = 0 564s n = 0 564s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 564s if m1!=0: 564s continue 564s 564s m = drel_runtime.aug_add(m,1) 564s 564s n = drel_runtime.aug_add(n,1) 564s 564s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 564s 564s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 564s 564s while True: 564s connect = "no" 564s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 564s if m2!=m: 564s continue 564s 564s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 564s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 564s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 564s print('names in cat = %s' % repr(__pyallitems)) 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('names in cat -> %s' % repr(__pycitems)) 564s if len(__pycitems)==0: 564s __pydummy = ciffile['_space_group_symop.id'] 564s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 564s print('After category creation, names in cat ->' + repr(__pycitems)) 564s 564s __loop_range2 = range(len(ciffile[__pycitems[0]])) 564s for ns in __loop_range2: 564s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 564s bxyz,tran = Closest( axyz,a2,ciffile) 564s 564s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 564s 564s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 564s 564s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 564s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 564s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 564s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 564s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 564s def SeitzFromJones (j,ciffile): 564s joneschrs = "123456xyz/,+- " 564s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 564s 564s axis = 0 564s 564s sign = 1 564s 564s inum = 0 564s 564s for i in range(0,numpy.subtract(len( j),1)+1,1): 564s c = j[i] 564s if c not in joneschrs: 564s print( 'illegal char in symmetry xyz') 564s 564s 564s if c==' ': 564s continue 564s 564s 564s if c==',': 564s axis = drel_runtime.aug_add(axis,1) 564s inum = 0 564s 564s sign = 1 564s 564s 564s elif c=='+': 564s sign = drel_runtime.drel_dot(+1,1) 564s 564s elif c=='-': 564s sign = drel_runtime.drel_dot(-1,1) 564s 564s elif c=='x': 564s s[axis,0] = sign 564s 564s elif c=='y': 564s s[axis,1] = sign 564s 564s elif c=='z': 564s s[axis,2] = sign 564s 564s else: 564s if inum==0: 564s m = int( c) 564s 564s if inum==1 and c!='/': 564s print( 'illegal num in symmetry xyz') 564s 564s 564s if inum==2: 564s n = int( c) 564s if n==5: 564s print( 'illegal translation in symmetry xyz') 564s 564s 564s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 564s 564s sign = 1 564s 564s 564s 564s inum = drel_runtime.aug_add(inum,1) 564s 564s 564s 564s 564s 564s SeitzFromJones = s 564s 564s 564s return SeitzFromJones 564s 564s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 564s def SymLat (s,ciffile): 564s if s[0]==' ': 564s v = StarList([5,5,5]) 564s 564s else: 564s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 564s 564s SymLat = numpy.subtract(v,5) 564s 564s 564s return SymLat 564s 564s Set sub_subject to space_group_symop 564s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 564s def SymEquiv (c,x,ciffile): 564s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 564s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 564s 564s 564s return SymEquiv 564s 564s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 564s def AtomType (s,ciffile): 564s m = len( s) 564s n = 1 564s 564s if m>1 and s[1] not in '0123456789': 564s n = 2 564s 564s 564s if m>2 and s[2] in '+-': 564s n = 3 564s 564s 564s if m>3 and s[3] in '+-': 564s n = 4 564s 564s 564s AtomType = s[0:n] 564s 564s 564s return AtomType 564s 564s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 564s def Symop (n,t,ciffile): 564s d = drel_runtime.drel_add(t,5) 564s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 564s 564s 564s return Symop 564s 564s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 564s def Closest (v,w,ciffile): 564s d = numpy.subtract(v,w) 564s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 564s 564s Closest = list( [drel_runtime.drel_add(v,t),t]) 564s 564s 564s return Closest 564s 564s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 564s def SymKey (s,ciffile): 564s if s=='.': 564s n = 1 564s 564s else: 564s n = int( s[0]) 564s 564s SymKey = n 564s 564s 564s return SymKey 564s 564s _cell.volume: is_value False provide_value False value '635.3' 564s All recursive calls will set allow_defaults to False 564s Recursion watch: call stack: ['_cell.volume'] 564s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 564s Executing function for _cell.volume: 564s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 564s Aliases for _cell.vector_a: [] 564s Executing function for _cell.vector_a: 564s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 564s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 564s Executing function for _cell.orthogonal_matrix: 564s _cell.length_a: is_value False provide_value True value '11.520(12)' 564s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 564s Multiply 11.52 and 0.9998942911478927 564s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 564s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 564s Executing function for _cell.reciprocal_angle_gamma: 564s _cell.angle_alpha: is_value False provide_value True value '90.00000' 570s ._cell.angle_beta: is_value False provide_value True value '90.8331(5)' 570s Multiply 6.123233995736766e-17 and -0.014539825647274367 570s _cell.angle_gamma: is_value False provide_value True value '90.00000' 570s _cell.angle_alpha: is_value False provide_value True value '90.00000' 570s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 570s Multiply 1.0 and 0.9998942911478927 570s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 570s Multiply 11.518782234023725 and 1.0 570s _cell.length_a: is_value False provide_value True value '11.520(12)' 570s Multiply -1 and 11.52 570s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 570s Multiply -11.52 and 0.9998942911478927 570s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 570s Multiply -11.518782234023725 and -1.6081226496766364e-16 570s _cell.length_b: is_value False provide_value True value '11.210(11)' 570s _cell.angle_alpha: is_value False provide_value True value '90.00000' 570s Multiply 11.21 and 1.0 570s _cell.length_a: is_value False provide_value True value '11.520(12)' 570s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 570s Multiply 11.52 and -0.014539825647274367 570s _cell.length_b: is_value False provide_value True value '11.210(11)' 570s _cell.angle_alpha: is_value False provide_value True value '90.00000' 570s Multiply 11.21 and 6.123233995736766e-17 570s _cell.length_c: is_value False provide_value True value '4.920(5)' 570s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 570s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 570s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 570s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 570s Aliases for _cell.vector_b: [] 570s Executing function for _cell.vector_b: 570s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 570s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 570s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 570s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 570s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 570s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 570s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 570s Executing function for _cell.vector_c: 570s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 570s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 570s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 570s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 570s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 570s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 570s Set _cell.volume to derived value 635.2977003095574 570s Result: 635.2977003095574 Target: '635.3' 570s CIF_CORE3.0.06 is a DDLm dictionary 570s Import mode All applied to following frames 570s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 570s TEMPL_ATTR1.4.08 is a DDLm dictionary 570s Import mode All applied to following frames 570s [] 570s Loopable cats:[] 570s Expansion list:{} 570s Expansion cat/obj values: {} 570s Keys for categories{} 570s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 570s COM_VAL1.4.05 is a DDLm dictionary 570s Import mode All applied to following frames 570s [] 570s Loopable cats:[] 570s Expansion list:{} 570s Expansion cat/obj values: {} 570s Keys for categories{} 570s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 570s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 570s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 570s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 570s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 570s Doing full dictionary initialisation 570s Target id: _exptl_crystal_face.hkl 570s Found explicit loop category alias: f for exptl_crystal_face 570s Target id: _space_group_symop.seitz_matrix 570s Target id: _geom_bond.distance 570s Found explicit loop category alias: b for geom_bond 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_site 570s Target id: atom_type 570s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 570s typelist = list() 570s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 570s print('names in cat = %s' % repr(__pyallitems)) 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('names in cat -> %s' % repr(__pycitems)) 570s if len(__pycitems)==0: 570s __pydummy = ciffile['_atom_site.label'] 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('After category creation, names in cat ->' + repr(__pycitems)) 570s 570s __loop_range1 = range(len(ciffile[__pycitems[0]])) 570s for __pi1 in __loop_range1: 570s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 570s if type not in typelist: 570s typelist = drel_runtime.aug_append(typelist,type) 570s 570s 570s 570s for type in copy(typelist): 570s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 570s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 570s 570s 570s 570s Target id: _atom_sites_fract_transform.vector 570s Found explicit loop category alias: t for atom_sites_fract_transform 570s Target id: _display_colour.rgb 570s Found explicit loop category alias: c for display_colour 570s Target id: _diffrn_reflns.limit_max 570s Found explicit loop category alias: t for diffrn_reflns 570s Target id: _geom_hbond.distance_da 570s Found explicit loop category alias: g for geom_hbond 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_site 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_site 570s Target id: _reflns.limit_max 570s Found explicit loop category alias: t for reflns 570s Target id: _atom_site_aniso.matrix_b 570s Found explicit loop category alias: a for atom_site_aniso 570s Target id: _refln.intensity_calc 570s Target id: _refln.f_squared_meas_su 570s Target id: _atom_type.number_in_cell 570s Found explicit loop category alias: t for atom_type 570s Target id: _space_group_symop.rt 570s Target id: _space_group_symop.r 570s Target id: _cell.volume 570s Found explicit loop category alias: c for cell 570s Target id: _exptl_crystal.colour 570s Target id: _space_group.multiplicity 570s Target id: geom_torsion 570s Syntax error at position 1410, line 19380 token =, value = 570s Surrounding text: .atom_site_label_1 = m1.label 570s .atom_site_label_2 *= m2.label 570s .atom_site_label_3 = m3.label 570s 570s Syntax error in method for geom_torsion; leaving as is 570s ("", 'SyntaxError()') 570s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 570s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 570s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 570s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 570s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 570s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 570s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 570s tok = call_errorfunc(self.errorfunc, errtoken, self) 570s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 570s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 570s r = errorfunc(token) 570s ^^^^^^^^^^^^^^^^ 570s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 570s raise SyntaxError 570s None 570s Target id: geom_contact 570s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 570s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 570s print('names in cat = %s' % repr(__pyallitems)) 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('names in cat -> %s' % repr(__pycitems)) 570s if len(__pycitems)==0: 570s __pydummy = ciffile['_model_site.label'] 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('After category creation, names in cat ->' + repr(__pycitems)) 570s 570s __loop_range1 = range(len(ciffile[__pycitems[0]])) 570s for __pi1 in __loop_range1: 570s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 570s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 570s 570s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 570s print('names in cat = %s' % repr(__pyallitems)) 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('names in cat -> %s' % repr(__pycitems)) 570s if len(__pycitems)==0: 570s __pydummy = ciffile['_model_site.label'] 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('After category creation, names in cat ->' + repr(__pycitems)) 570s 570s __loop_range2 = range(len(ciffile[__pycitems[0]])) 570s for __pi2 in __loop_range2: 570s if ciffile["_model_site.symop"][__pi2]!='1_555': 570s continue 570s 570s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 570s 570s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 570s 570s label = ciffile["_model_site.label"][__pi2] 570s 570s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 570s print('names in cat = %s' % repr(__pyallitems)) 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('names in cat -> %s' % repr(__pycitems)) 570s if len(__pycitems)==0: 570s __pydummy = ciffile['_space_group_symop.id'] 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('After category creation, names in cat ->' + repr(__pycitems)) 570s 570s __loop_range3 = range(len(ciffile[__pycitems[0]])) 570s for ns in __loop_range3: 570s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 570s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 570s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 570s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 570s tran = list( StarList([i,j,k])) 570s bxyz = drel_runtime.drel_add(axyz,tran) 570s 570s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 570s 570s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 570s 570s if dradc: 570s continue 570s 570s 570s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 570s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 570s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 570s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 570s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 570s 570s 570s 570s 570s 570s 570s 570s 570s 570s 570s 570s 570s Target id: _atom_site_aniso.type_symbol 570s Target id: _atom_site.type_symbol 570s Target id: _refine_diff.density_min 570s Target id: _atom_sites_cartn_transform.mat_13 570s Target id: _geom_hbond.angle_dha 570s Found explicit loop category alias: a for geom_hbond 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_site 570s Target id: _atom_type_scat.cromer_mann_coeffs 570s Found explicit loop category alias: t for atom_type_scat 570s Target id: _model_site.radius_contact 570s Found explicit loop category alias: m for model_site 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_type 570s Target id: _atom_sites_cartn_transform.vector 570s Target id: _cell.reciprocal_angle_alpha 570s Found explicit loop category alias: c for cell 570s Target id: _cell.reciprocal_vector_b 570s Found explicit loop category alias: c for cell 570s Target id: _model_site.type_symbol 570s Target id: _refine_ls.f_calc_precision 570s Target id: _model_site.adp_eigen_system 570s Target id: _cell.reciprocal_orthogonal_matrix 570s Target id: _refine_diff.density_rms 570s Target id: _atom_sites_cartn_transform.mat_33 570s Target id: _atom_sites_cartn_transform.matrix 570s Target id: _cell.reciprocal_angle_gamma 570s Found explicit loop category alias: c for cell 570s Target id: _refln.f_squared_meas 570s Target id: _refln.b_meas 570s Target id: _reflns_shell.d_res_limits 570s Found explicit loop category alias: s for reflns_shell 570s Target id: _cell.vector_c 570s Target id: _space_group_symop.t 570s Target id: _atom_sites_fract_transform.matrix 570s Found explicit loop category alias: a for atom_sites_fract_transform 570s Target id: _refine_diff.density_max 570s Target id: _diffrn_orient_matrix.ubij 570s Found explicit loop category alias: o for diffrn_orient_matrix 570s Target id: _cell.metric_tensor 570s Found explicit loop category alias: c for cell 570s Target id: _diffrn_standard_refln.hkl 570s Found explicit loop category alias: d for diffrn_standard_refln 570s Target id: _atom_site.site_symmetry_multiplicity 570s Found explicit loop category alias: a for atom_site 570s Target id: _refln.hkl 570s Found explicit loop category alias: r for refln 570s Target id: _atom_sites_cartn_transform.mat_22 570s Target id: _refln.a_meas 570s Target id: _model_site.radius_bond 570s Found explicit loop category alias: m for model_site 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_type 570s Target id: _cell.orthogonal_matrix 570s Found explicit loop category alias: c for cell 570s Target id: _refln.sin_theta_over_lambda 570s Found explicit loop category alias: r for refln 570s Target id: _atom_type_scat.dispersion_real 570s Found explicit loop category alias: q for atom_type_scat 570s Target id: _cell.reciprocal_vector_a 570s Found explicit loop category alias: c for cell 570s Target id: geom_bond 570s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 570s dmin = ciffile['_geom.bond_distance_min'] 570s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 570s print('names in cat = %s' % repr(__pyallitems)) 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('names in cat -> %s' % repr(__pycitems)) 570s if len(__pycitems)==0: 570s __pydummy = ciffile['_model_site.label'] 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('After category creation, names in cat ->' + repr(__pycitems)) 570s 570s __loop_range1 = range(len(ciffile[__pycitems[0]])) 570s for i in __loop_range1: 570s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 570s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 570s print('names in cat = %s' % repr(__pyallitems)) 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('names in cat -> %s' % repr(__pycitems)) 570s if len(__pycitems)==0: 570s __pydummy = ciffile['_model_site.label'] 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('After category creation, names in cat ->' + repr(__pycitems)) 570s 570s __loop_range2 = range(len(ciffile[__pycitems[0]])) 570s for j in __loop_range2: 570s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 570s continue 570s 570s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 570s 570s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 570s continue 570s 570s 570s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 570s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 570s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 570s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 570s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 570s 570s 570s 570s 570s 570s 570s Target id: _refln.b_calc 570s Target id: _geom_hbond.distance_dh 570s Found explicit loop category alias: g for geom_hbond 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_site 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_site 570s Target id: _atom_site.fract_xyz 570s Found explicit loop category alias: a for atom_site 570s Target id: _geom_hbond.distance_ha 570s Found explicit loop category alias: g for geom_hbond 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_site 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_site 570s Target id: _refln.f_complex 570s Found explicit loop category alias: r for refln 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_type_scat 570s Target id: _cell.atomic_mass 570s Target id: _cell.convert_uiso_to_uij 570s Found explicit loop category alias: c for cell 570s Target id: _atom_type_scat.hi_ang_fox_coeffs 570s Found explicit loop category alias: t for atom_type_scat 570s Target id: _atom_sites_cartn_transform.mat_21 570s Target id: _refln.phase_calc 570s Target id: _atom_sites_cartn_transform.mat_12 570s Target id: _exptl_crystal.density_diffrn 570s Target id: _model_site.adp_matrix_beta 570s Found explicit loop category alias: m for model_site 570s Set sub_subject to atom_site 570s Set sub_subject to space_group_symop 570s Target id: _diffrn_reflns_transf_matrix.tij 570s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 570s Target id: geom_angle 570s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 570s dmin = ciffile['_geom.bond_distance_min'] 570s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 570s print('names in cat = %s' % repr(__pyallitems)) 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('names in cat -> %s' % repr(__pycitems)) 570s if len(__pycitems)==0: 570s __pydummy = ciffile['_model_site.label'] 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('After category creation, names in cat ->' + repr(__pycitems)) 570s 570s __loop_range1 = range(len(ciffile[__pycitems[0]])) 570s for i in __loop_range1: 570s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 570s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 570s print('names in cat = %s' % repr(__pyallitems)) 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('names in cat -> %s' % repr(__pycitems)) 570s if len(__pycitems)==0: 570s __pydummy = ciffile['_model_site.label'] 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('After category creation, names in cat ->' + repr(__pycitems)) 570s 570s __loop_range2 = range(len(ciffile[__pycitems[0]])) 570s for j in __loop_range2: 570s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 570s continue 570s 570s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 570s 570s d1 = numpy.linalg.norm( v1) 570s 570s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 570s continue 570s 570s 570s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 570s 570s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 570s print('names in cat = %s' % repr(__pyallitems)) 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('names in cat -> %s' % repr(__pycitems)) 570s if len(__pycitems)==0: 570s __pydummy = ciffile['_model_site.label'] 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('After category creation, names in cat ->' + repr(__pycitems)) 570s 570s __loop_range3 = range(len(ciffile[__pycitems[0]])) 570s __loop_range3 = [a for a in __loop_range3 if a > j] 570s for k in __loop_range3: 570s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 570s continue 570s 570s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 570s 570s d2 = numpy.linalg.norm( v2) 570s 570s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 570s continue 570s 570s 570s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 570s 570s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 570s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 570s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 570s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 570s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 570s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 570s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 570s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 570s 570s 570s 570s 570s 570s 570s 570s 570s Target id: _atom_type_scat.dispersion 570s Found explicit loop category alias: s for atom_type_scat 570s Target id: _cell.reciprocal_length_a 570s Target id: _diffrn_reflns.limit_min 570s Found explicit loop category alias: t for diffrn_reflns 570s Target id: _geom_contact.distance 570s Found explicit loop category alias: c for geom_contact 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_site 570s Target id: _geom_angle.value 570s Found explicit loop category alias: a for geom_angle 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_site 570s Target id: _reflns.limit_min 570s Found explicit loop category alias: t for reflns 570s Target id: _diffrn_orient_refln.hkl 570s Found explicit loop category alias: a for diffrn_orient_refln 570s Target id: _model_site.fract_xyz 570s Found explicit loop category alias: m for model_site 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_site 570s Target id: _refln.f_meas 570s Target id: _diffrn_refln.hkl 570s Found explicit loop category alias: a for diffrn_refln 570s Target id: _cell.vector_a 570s Target id: _refln.a_calc 570s Target id: _atom_site_aniso.matrix_u 570s Found explicit loop category alias: a for atom_site_aniso 570s Target id: _space_group.crystal_system 570s Target id: _cell.convert_uij_to_betaij 570s Found explicit loop category alias: c for cell 570s Target id: _refln.f_squared_calc 570s Target id: _atom_sites_cartn_transform.mat_31 570s Target id: _cell.reciprocal_vector_c 570s Found explicit loop category alias: c for cell 570s Target id: _refln.f_meas_su 570s Target id: _cell.vector_b 570s Target id: _atom_sites_cartn_transform.mat_23 570s Target id: _atom_site.tensor_beta 570s Found explicit loop category alias: a for atom_site 570s Target id: _atom_sites_cartn_transform.mat_32 570s Target id: _atom_type.radius_contact 570s Target id: _refln.f_calc 570s Target id: _cell.reciprocal_length_c 570s Target id: _atom_type_scat.dispersion_imag 570s Found explicit loop category alias: q for atom_type_scat 570s Target id: model_site 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_type 570s Found category used as item tag: subscribing 570s Set sub_subject to atom_type 570s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 570s atomlist = list() 570s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 570s print('names in cat = %s' % repr(__pyallitems)) 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('names in cat -> %s' % repr(__pycitems)) 570s if len(__pycitems)==0: 570s __pydummy = ciffile['_atom_site.label'] 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('After category creation, names in cat ->' + repr(__pycitems)) 570s 570s __loop_range1 = range(len(ciffile[__pycitems[0]])) 570s for __pi1 in __loop_range1: 570s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 570s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 570s 570s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 570s 570s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 570s 570s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 570s 570s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 570s 570s 570s molelist = list() 570s dmin = ciffile['_geom.bond_distance_min'] 570s m = 0 570s n = 0 570s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 570s if m1!=0: 570s continue 570s 570s m = drel_runtime.aug_add(m,1) 570s 570s n = drel_runtime.aug_add(n,1) 570s 570s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 570s 570s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 570s 570s while True: 570s connect = "no" 570s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 570s if m2!=m: 570s continue 570s 570s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 570s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 570s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 570s print('names in cat = %s' % repr(__pyallitems)) 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('names in cat -> %s' % repr(__pycitems)) 570s if len(__pycitems)==0: 570s __pydummy = ciffile['_space_group_symop.id'] 570s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 570s print('After category creation, names in cat ->' + repr(__pycitems)) 570s 570s __loop_range2 = range(len(ciffile[__pycitems[0]])) 570s for ns in __loop_range2: 570s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 570s bxyz,tran = Closest( axyz,a2,ciffile) 570s 570s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 570s 570s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 570s 570s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 571s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 571s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 571s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 571s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 571s def SeitzFromJones (j,ciffile): 571s joneschrs = "123456xyz/,+- " 571s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 571s 571s axis = 0 571s 571s sign = 1 571s 571s inum = 0 571s 571s for i in range(0,numpy.subtract(len( j),1)+1,1): 571s c = j[i] 571s if c not in joneschrs: 571s print( 'illegal char in symmetry xyz') 571s 571s 571s if c==' ': 571s continue 571s 571s 571s if c==',': 571s axis = drel_runtime.aug_add(axis,1) 571s inum = 0 571s 571s sign = 1 571s 571s 571s elif c=='+': 571s sign = drel_runtime.drel_dot(+1,1) 571s 571s elif c=='-': 571s sign = drel_runtime.drel_dot(-1,1) 571s 571s elif c=='x': 571s s[axis,0] = sign 571s 571s elif c=='y': 571s s[axis,1] = sign 571s 571s elif c=='z': 571s s[axis,2] = sign 571s 571s else: 571s if inum==0: 571s m = int( c) 571s 571s if inum==1 and c!='/': 571s print( 'illegal num in symmetry xyz') 571s 571s 571s if inum==2: 571s n = int( c) 571s if n==5: 571s print( 'illegal translation in symmetry xyz') 571s 571s 571s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 571s 571s sign = 1 571s 571s 571s 571s inum = drel_runtime.aug_add(inum,1) 571s 571s 571s 571s 571s 571s SeitzFromJones = s 571s 571s 571s return SeitzFromJones 571s 571s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 571s def SymLat (s,ciffile): 571s if s[0]==' ': 571s v = StarList([5,5,5]) 571s 571s else: 571s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 571s 571s SymLat = numpy.subtract(v,5) 571s 571s 571s return SymLat 571s 571s Set sub_subject to space_group_symop 571s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 571s def SymEquiv (c,x,ciffile): 571s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 571s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 571s 571s 571s return SymEquiv 571s 571s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 571s def AtomType (s,ciffile): 571s m = len( s) 571s n = 1 571s 571s if m>1 and s[1] not in '0123456789': 571s n = 2 571s 571s 571s if m>2 and s[2] in '+-': 571s n = 3 571s 571s 571s if m>3 and s[3] in '+-': 571s n = 4 571s 571s 571s AtomType = s[0:n] 571s 571s 571s return AtomType 571s 571s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 571s def Symop (n,t,ciffile): 571s d = drel_runtime.drel_add(t,5) 571s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 571s 571s 571s return Symop 571s 571s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 571s def Closest (v,w,ciffile): 571s d = numpy.subtract(v,w) 571s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 571s 571s Closest = list( [drel_runtime.drel_add(v,t),t]) 571s 571s 571s return Closest 571s 571s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 571s def SymKey (s,ciffile): 571s if s=='.': 571s n = 1 571s 571s else: 571s n = int( s[0]) 571s 571s SymKey = n 571s 571s 571s return SymKey 571s 571s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 571s All recursive calls will set allow_defaults to False 571s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 571s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 571s Executing function for _exptl_crystal.density_diffrn: 571s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 571s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 571s Executing function for _cell.atomic_mass: 576s .names in cat = {'_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.key', '_atom_type_scat.length_neutron', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.analytical_mass_percent', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3'} 576s names in cat -> ['_atom_type.symbol', '_atom_type_scat.source', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell'] 576s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 576s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 576s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 576s Multiply 12.0 and 15.999 576s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 576s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 576s Multiply 28.0 and 12.011 576s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 576s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 576s Multiply 24.0 and 1.008 576s Set _cell.atomic_mass to derived value 552.488 576s Multiply 1.6605 and 552.488 576s _cell.volume: is_value False provide_value True value '635.3' 576s Set _exptl_crystal.density_diffrn to derived value 1.4440521391468601 576s Result: 1.4440521391468601 Target: '1.444' 576s CIF_CORE3.0.06 is a DDLm dictionary 576s Import mode All applied to following frames 576s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 576s TEMPL_ATTR1.4.08 is a DDLm dictionary 576s Import mode All applied to following frames 576s [] 576s Loopable cats:[] 576s Expansion list:{} 576s Expansion cat/obj values: {} 576s Keys for categories{} 576s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 576s COM_VAL1.4.05 is a DDLm dictionary 576s Import mode All applied to following frames 576s [] 576s Loopable cats:[] 576s Expansion list:{} 576s Expansion cat/obj values: {} 576s Keys for categories{} 576s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 576s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 576s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 576s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 576s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 576s Doing full dictionary initialisation 576s Target id: _exptl_crystal_face.hkl 576s Found explicit loop category alias: f for exptl_crystal_face 576s Target id: _space_group_symop.seitz_matrix 576s Target id: _geom_bond.distance 576s Found explicit loop category alias: b for geom_bond 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_site 576s Target id: atom_type 576s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 576s typelist = list() 576s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 576s print('names in cat = %s' % repr(__pyallitems)) 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('names in cat -> %s' % repr(__pycitems)) 576s if len(__pycitems)==0: 576s __pydummy = ciffile['_atom_site.label'] 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('After category creation, names in cat ->' + repr(__pycitems)) 576s 576s __loop_range1 = range(len(ciffile[__pycitems[0]])) 576s for __pi1 in __loop_range1: 576s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 576s if type not in typelist: 576s typelist = drel_runtime.aug_append(typelist,type) 576s 576s 576s 576s for type in copy(typelist): 576s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 576s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 576s 576s 576s 576s Target id: _atom_sites_fract_transform.vector 576s Found explicit loop category alias: t for atom_sites_fract_transform 576s Target id: _display_colour.rgb 576s Found explicit loop category alias: c for display_colour 576s Target id: _diffrn_reflns.limit_max 576s Found explicit loop category alias: t for diffrn_reflns 576s Target id: _geom_hbond.distance_da 576s Found explicit loop category alias: g for geom_hbond 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_site 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_site 576s Target id: _reflns.limit_max 576s Found explicit loop category alias: t for reflns 576s Target id: _atom_site_aniso.matrix_b 576s Found explicit loop category alias: a for atom_site_aniso 576s Target id: _refln.intensity_calc 576s Target id: _refln.f_squared_meas_su 576s Target id: _atom_type.number_in_cell 576s Found explicit loop category alias: t for atom_type 576s Target id: _space_group_symop.rt 576s Target id: _space_group_symop.r 576s Target id: _cell.volume 576s Found explicit loop category alias: c for cell 576s Target id: _exptl_crystal.colour 576s Target id: _space_group.multiplicity 576s Target id: geom_torsion 576s Syntax error at position 1410, line 25434 token =, value = 576s Surrounding text: .atom_site_label_1 = m1.label 576s .atom_site_label_2 *= m2.label 576s .atom_site_label_3 = m3.label 576s 576s Syntax error in method for geom_torsion; leaving as is 576s ("", 'SyntaxError()') 576s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 576s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 576s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 576s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 576s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 576s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 576s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 576s tok = call_errorfunc(self.errorfunc, errtoken, self) 576s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 576s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 576s r = errorfunc(token) 576s ^^^^^^^^^^^^^^^^ 576s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 576s raise SyntaxError 576s None 576s Target id: geom_contact 576s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 576s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 576s print('names in cat = %s' % repr(__pyallitems)) 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('names in cat -> %s' % repr(__pycitems)) 576s if len(__pycitems)==0: 576s __pydummy = ciffile['_model_site.label'] 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('After category creation, names in cat ->' + repr(__pycitems)) 576s 576s __loop_range1 = range(len(ciffile[__pycitems[0]])) 576s for __pi1 in __loop_range1: 576s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 576s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 576s 576s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 576s print('names in cat = %s' % repr(__pyallitems)) 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('names in cat -> %s' % repr(__pycitems)) 576s if len(__pycitems)==0: 576s __pydummy = ciffile['_model_site.label'] 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('After category creation, names in cat ->' + repr(__pycitems)) 576s 576s __loop_range2 = range(len(ciffile[__pycitems[0]])) 576s for __pi2 in __loop_range2: 576s if ciffile["_model_site.symop"][__pi2]!='1_555': 576s continue 576s 576s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 576s 576s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 576s 576s label = ciffile["_model_site.label"][__pi2] 576s 576s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 576s print('names in cat = %s' % repr(__pyallitems)) 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('names in cat -> %s' % repr(__pycitems)) 576s if len(__pycitems)==0: 576s __pydummy = ciffile['_space_group_symop.id'] 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('After category creation, names in cat ->' + repr(__pycitems)) 576s 576s __loop_range3 = range(len(ciffile[__pycitems[0]])) 576s for ns in __loop_range3: 576s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 576s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 576s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 576s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 576s tran = list( StarList([i,j,k])) 576s bxyz = drel_runtime.drel_add(axyz,tran) 576s 576s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 576s 576s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 576s 576s if dradc: 576s continue 576s 576s 576s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 576s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 576s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 576s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 576s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 576s 576s 576s 576s 576s 576s 576s 576s 576s 576s 576s 576s 576s Target id: _atom_site_aniso.type_symbol 576s Target id: _atom_site.type_symbol 576s Target id: _refine_diff.density_min 576s Target id: _atom_sites_cartn_transform.mat_13 576s Target id: _geom_hbond.angle_dha 576s Found explicit loop category alias: a for geom_hbond 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_site 576s Target id: _atom_type_scat.cromer_mann_coeffs 576s Found explicit loop category alias: t for atom_type_scat 576s Target id: _model_site.radius_contact 576s Found explicit loop category alias: m for model_site 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_type 576s Target id: _atom_sites_cartn_transform.vector 576s Target id: _cell.reciprocal_angle_alpha 576s Found explicit loop category alias: c for cell 576s Target id: _cell.reciprocal_vector_b 576s Found explicit loop category alias: c for cell 576s Target id: _model_site.type_symbol 576s Target id: _refine_ls.f_calc_precision 576s Target id: _model_site.adp_eigen_system 576s Target id: _cell.reciprocal_orthogonal_matrix 576s Target id: _refine_diff.density_rms 576s Target id: _atom_sites_cartn_transform.mat_33 576s Target id: _atom_sites_cartn_transform.matrix 576s Target id: _cell.reciprocal_angle_gamma 576s Found explicit loop category alias: c for cell 576s Target id: _refln.f_squared_meas 576s Target id: _refln.b_meas 576s Target id: _reflns_shell.d_res_limits 576s Found explicit loop category alias: s for reflns_shell 576s Target id: _cell.vector_c 576s Target id: _space_group_symop.t 576s Target id: _atom_sites_fract_transform.matrix 576s Found explicit loop category alias: a for atom_sites_fract_transform 576s Target id: _refine_diff.density_max 576s Target id: _diffrn_orient_matrix.ubij 576s Found explicit loop category alias: o for diffrn_orient_matrix 576s Target id: _cell.metric_tensor 576s Found explicit loop category alias: c for cell 576s Target id: _diffrn_standard_refln.hkl 576s Found explicit loop category alias: d for diffrn_standard_refln 576s Target id: _atom_site.site_symmetry_multiplicity 576s Found explicit loop category alias: a for atom_site 576s Target id: _refln.hkl 576s Found explicit loop category alias: r for refln 576s Target id: _atom_sites_cartn_transform.mat_22 576s Target id: _refln.a_meas 576s Target id: _model_site.radius_bond 576s Found explicit loop category alias: m for model_site 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_type 576s Target id: _cell.orthogonal_matrix 576s Found explicit loop category alias: c for cell 576s Target id: _refln.sin_theta_over_lambda 576s Found explicit loop category alias: r for refln 576s Target id: _atom_type_scat.dispersion_real 576s Found explicit loop category alias: q for atom_type_scat 576s Target id: _cell.reciprocal_vector_a 576s Found explicit loop category alias: c for cell 576s Target id: geom_bond 576s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 576s dmin = ciffile['_geom.bond_distance_min'] 576s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 576s print('names in cat = %s' % repr(__pyallitems)) 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('names in cat -> %s' % repr(__pycitems)) 576s if len(__pycitems)==0: 576s __pydummy = ciffile['_model_site.label'] 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('After category creation, names in cat ->' + repr(__pycitems)) 576s 576s __loop_range1 = range(len(ciffile[__pycitems[0]])) 576s for i in __loop_range1: 576s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 576s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 576s print('names in cat = %s' % repr(__pyallitems)) 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('names in cat -> %s' % repr(__pycitems)) 576s if len(__pycitems)==0: 576s __pydummy = ciffile['_model_site.label'] 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('After category creation, names in cat ->' + repr(__pycitems)) 576s 576s __loop_range2 = range(len(ciffile[__pycitems[0]])) 576s for j in __loop_range2: 576s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 576s continue 576s 576s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 576s 576s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 576s continue 576s 576s 576s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 576s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 576s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 576s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 576s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 576s 576s 576s 576s 576s 576s 576s Target id: _refln.b_calc 576s Target id: _geom_hbond.distance_dh 576s Found explicit loop category alias: g for geom_hbond 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_site 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_site 576s Target id: _atom_site.fract_xyz 576s Found explicit loop category alias: a for atom_site 576s Target id: _geom_hbond.distance_ha 576s Found explicit loop category alias: g for geom_hbond 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_site 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_site 576s Target id: _refln.f_complex 576s Found explicit loop category alias: r for refln 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_type_scat 576s Target id: _cell.atomic_mass 576s Target id: _cell.convert_uiso_to_uij 576s Found explicit loop category alias: c for cell 576s Target id: _atom_type_scat.hi_ang_fox_coeffs 576s Found explicit loop category alias: t for atom_type_scat 576s Target id: _atom_sites_cartn_transform.mat_21 576s Target id: _refln.phase_calc 576s Target id: _atom_sites_cartn_transform.mat_12 576s Target id: _exptl_crystal.density_diffrn 576s Target id: _model_site.adp_matrix_beta 576s Found explicit loop category alias: m for model_site 576s Set sub_subject to atom_site 576s Set sub_subject to space_group_symop 576s Target id: _diffrn_reflns_transf_matrix.tij 576s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 576s Target id: geom_angle 576s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 576s dmin = ciffile['_geom.bond_distance_min'] 576s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 576s print('names in cat = %s' % repr(__pyallitems)) 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('names in cat -> %s' % repr(__pycitems)) 576s if len(__pycitems)==0: 576s __pydummy = ciffile['_model_site.label'] 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('After category creation, names in cat ->' + repr(__pycitems)) 576s 576s __loop_range1 = range(len(ciffile[__pycitems[0]])) 576s for i in __loop_range1: 576s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 576s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 576s print('names in cat = %s' % repr(__pyallitems)) 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('names in cat -> %s' % repr(__pycitems)) 576s if len(__pycitems)==0: 576s __pydummy = ciffile['_model_site.label'] 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('After category creation, names in cat ->' + repr(__pycitems)) 576s 576s __loop_range2 = range(len(ciffile[__pycitems[0]])) 576s for j in __loop_range2: 576s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 576s continue 576s 576s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 576s 576s d1 = numpy.linalg.norm( v1) 576s 576s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 576s continue 576s 576s 576s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 576s 576s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 576s print('names in cat = %s' % repr(__pyallitems)) 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('names in cat -> %s' % repr(__pycitems)) 576s if len(__pycitems)==0: 576s __pydummy = ciffile['_model_site.label'] 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('After category creation, names in cat ->' + repr(__pycitems)) 576s 576s __loop_range3 = range(len(ciffile[__pycitems[0]])) 576s __loop_range3 = [a for a in __loop_range3 if a > j] 576s for k in __loop_range3: 576s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 576s continue 576s 576s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 576s 576s d2 = numpy.linalg.norm( v2) 576s 576s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 576s continue 576s 576s 576s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 576s 576s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 576s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 576s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 576s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 576s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 576s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 576s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 576s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 576s 576s 576s 576s 576s 576s 576s 576s 576s Target id: _atom_type_scat.dispersion 576s Found explicit loop category alias: s for atom_type_scat 576s Target id: _cell.reciprocal_length_a 576s Target id: _diffrn_reflns.limit_min 576s Found explicit loop category alias: t for diffrn_reflns 576s Target id: _geom_contact.distance 576s Found explicit loop category alias: c for geom_contact 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_site 576s Target id: _geom_angle.value 576s Found explicit loop category alias: a for geom_angle 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_site 576s Target id: _reflns.limit_min 576s Found explicit loop category alias: t for reflns 576s Target id: _diffrn_orient_refln.hkl 576s Found explicit loop category alias: a for diffrn_orient_refln 576s Target id: _model_site.fract_xyz 576s Found explicit loop category alias: m for model_site 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_site 576s Target id: _refln.f_meas 576s Target id: _diffrn_refln.hkl 576s Found explicit loop category alias: a for diffrn_refln 576s Target id: _cell.vector_a 576s Target id: _refln.a_calc 576s Target id: _atom_site_aniso.matrix_u 576s Found explicit loop category alias: a for atom_site_aniso 576s Target id: _space_group.crystal_system 576s Target id: _cell.convert_uij_to_betaij 576s Found explicit loop category alias: c for cell 576s Target id: _refln.f_squared_calc 576s Target id: _atom_sites_cartn_transform.mat_31 576s Target id: _cell.reciprocal_vector_c 576s Found explicit loop category alias: c for cell 576s Target id: _refln.f_meas_su 576s Target id: _cell.vector_b 576s Target id: _atom_sites_cartn_transform.mat_23 576s Target id: _atom_site.tensor_beta 576s Found explicit loop category alias: a for atom_site 576s Target id: _atom_sites_cartn_transform.mat_32 576s Target id: _atom_type.radius_contact 576s Target id: _refln.f_calc 576s Target id: _cell.reciprocal_length_c 576s Target id: _atom_type_scat.dispersion_imag 576s Found explicit loop category alias: q for atom_type_scat 576s Target id: model_site 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_type 576s Found category used as item tag: subscribing 576s Set sub_subject to atom_type 576s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 576s atomlist = list() 576s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 576s print('names in cat = %s' % repr(__pyallitems)) 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('names in cat -> %s' % repr(__pycitems)) 576s if len(__pycitems)==0: 576s __pydummy = ciffile['_atom_site.label'] 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('After category creation, names in cat ->' + repr(__pycitems)) 576s 576s __loop_range1 = range(len(ciffile[__pycitems[0]])) 576s for __pi1 in __loop_range1: 576s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 576s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 576s 576s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 576s 576s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 576s 576s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 576s 576s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 576s 576s 576s molelist = list() 576s dmin = ciffile['_geom.bond_distance_min'] 576s m = 0 576s n = 0 576s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 576s if m1!=0: 576s continue 576s 576s m = drel_runtime.aug_add(m,1) 576s 576s n = drel_runtime.aug_add(n,1) 576s 576s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 576s 576s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 576s 576s while True: 576s connect = "no" 576s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 576s if m2!=m: 576s continue 576s 576s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 576s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 576s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 576s print('names in cat = %s' % repr(__pyallitems)) 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('names in cat -> %s' % repr(__pycitems)) 576s if len(__pycitems)==0: 576s __pydummy = ciffile['_space_group_symop.id'] 576s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 576s print('After category creation, names in cat ->' + repr(__pycitems)) 576s 576s __loop_range2 = range(len(ciffile[__pycitems[0]])) 576s for ns in __loop_range2: 576s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 576s bxyz,tran = Closest( axyz,a2,ciffile) 576s 576s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 576s 576s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 576s 576s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 577s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 577s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 577s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 577s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 577s def SeitzFromJones (j,ciffile): 577s joneschrs = "123456xyz/,+- " 577s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 577s 577s axis = 0 577s 577s sign = 1 577s 577s inum = 0 577s 577s for i in range(0,numpy.subtract(len( j),1)+1,1): 577s c = j[i] 577s if c not in joneschrs: 577s print( 'illegal char in symmetry xyz') 577s 577s 577s if c==' ': 577s continue 577s 577s 577s if c==',': 577s axis = drel_runtime.aug_add(axis,1) 577s inum = 0 577s 577s sign = 1 577s 577s 577s elif c=='+': 577s sign = drel_runtime.drel_dot(+1,1) 577s 577s elif c=='-': 577s sign = drel_runtime.drel_dot(-1,1) 577s 577s elif c=='x': 577s s[axis,0] = sign 577s 577s elif c=='y': 577s s[axis,1] = sign 577s 577s elif c=='z': 577s s[axis,2] = sign 577s 577s else: 577s if inum==0: 577s m = int( c) 577s 577s if inum==1 and c!='/': 577s print( 'illegal num in symmetry xyz') 577s 577s 577s if inum==2: 577s n = int( c) 577s if n==5: 577s print( 'illegal translation in symmetry xyz') 577s 577s 577s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 577s 577s sign = 1 577s 577s 577s 577s inum = drel_runtime.aug_add(inum,1) 577s 577s 577s 577s 577s 577s SeitzFromJones = s 577s 577s 577s return SeitzFromJones 577s 577s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 577s def SymLat (s,ciffile): 577s if s[0]==' ': 577s v = StarList([5,5,5]) 577s 577s else: 577s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 577s 577s SymLat = numpy.subtract(v,5) 577s 577s 577s return SymLat 577s 577s Set sub_subject to space_group_symop 577s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 577s def SymEquiv (c,x,ciffile): 577s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 577s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 577s 577s 577s return SymEquiv 577s 577s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 577s def AtomType (s,ciffile): 577s m = len( s) 577s n = 1 577s 577s if m>1 and s[1] not in '0123456789': 577s n = 2 577s 577s 577s if m>2 and s[2] in '+-': 577s n = 3 577s 577s 577s if m>3 and s[3] in '+-': 577s n = 4 577s 577s 577s AtomType = s[0:n] 577s 577s 577s return AtomType 577s 577s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 577s def Symop (n,t,ciffile): 577s d = drel_runtime.drel_add(t,5) 577s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 577s 577s 577s return Symop 577s 577s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 577s def Closest (v,w,ciffile): 577s d = numpy.subtract(v,w) 577s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 577s 577s Closest = list( [drel_runtime.drel_add(v,t),t]) 577s 577s 577s return Closest 577s 577s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 577s def SymKey (s,ciffile): 577s if s=='.': 577s n = 1 577s 577s else: 577s n = int( s[0]) 577s 577s SymKey = n 577s 577s 577s return SymKey 577s 577s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 577s All recursive calls will set allow_defaults to False 577s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 577s Aliases for _model_site.adp_eigen_system: [] 577s Executing function for _model_site.adp_eigen_system: 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 577s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 577s Executing function for _model_site.adp_matrix_beta: 577s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 577s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 577s Function passed variables 'o1' '1_555' 577s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 577s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 577s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 577s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 577s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 577s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 577s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 577s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 577s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 577s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 577s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 577s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 577s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 577s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 577s Executing function for _space_group_symop.id: 577s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 577s Function passed variables 0 577s Function passed variables 1 577s Function passed variables 2 577s Function passed variables 3 577s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 577s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 577s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 577s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 577s Set _space_group_symop.id to derived value [1, 2, 3, 4] 577s Test key is [1, 2, 3, 4] 577s Getting packet for key 1 577s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 577s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 577s Keyed packet: ['+x,+y,+z', 1] 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 577s Aliases for _space_group_symop.R: [] 577s Executing function for _space_group_symop.R: 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 577s Aliases for _space_group_symop.seitz_matrix: [] 577s Executing function for _space_group_symop.seitz_matrix: 577s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 577s Function passed variables '+x,+y,+z' 577s Multiply 1 and 1 577s Multiply 1 and 1 577s Multiply 1 and 1 577s Function passed variables '1/2-x,1/2+y,-z' 577s Multiply 1 and 1 577s Multiply -1 and 1 577s Multiply 1 and 1 577s Multiply 1 and 1 577s Multiply -1 and 1 577s Function passed variables '-x,-y,-z' 577s Multiply -1 and 1 577s Multiply -1 and 1 577s Multiply -1 and 1 577s Function passed variables '1/2+x,1/2-y,+z' 577s Multiply 1 and 1 577s Multiply 1 and 1 577s Multiply 1 and 1 577s Multiply -1 and 1 577s Multiply 1 and 1 577s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id'] 577s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 577s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 577s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 577s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 577s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 577s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 577s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 577s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 577s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id'] 577s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 577s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 577s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 577s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 577s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 577s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 577s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 577s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 577s [0., 1., 0., 0.], 577s [0., 0., 1., 0.], 577s [0., 0., 0., 1.]]), array([[1., 0., 0.], 577s [0., 1., 0.], 577s [0., 0., 1.]])] 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 577s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 577s Executing function for _atom_site.tensor_beta: 577s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 577s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 577s Function passed variables 'o1' 'uani' 0.035 None 577s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 577s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 577s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 577s Aliases for _atom_site_aniso.matrix_u: [] 577s Executing function for _atom_site_aniso.matrix_u: 577s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 577s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 577s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 577s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 577s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 577s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 577s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 577s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 577s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 577s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 577s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 577s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 577s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 577s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 577s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 577s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 577s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.u_11', '_atom_site_aniso.u_12', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13', '_atom_site_aniso.label', '_atom_site_aniso.u_22'] 577s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 577s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 577s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 577s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 577s Aliases for _cell.convert_uij_to_betaij: [] 577s Executing function for _cell.convert_uij_to_betaij: 577s Multiply 1.4142 and 3.141592653589793 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 577s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 577s Executing function for _cell.reciprocal_length_a: 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a'] 577s Aliases for _cell.reciprocal_vector_a: [] 577s Executing function for _cell.reciprocal_vector_a: 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b'] 577s Aliases for _cell.vector_b: [] 577s Executing function for _cell.vector_b: 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 577s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 577s Executing function for _cell.orthogonal_matrix: 577s _cell.length_a: is_value False provide_value True value '11.520(12)' 577s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 577s Multiply 11.52 and 0.9998942911478927 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 577s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 577s Executing function for _cell.reciprocal_angle_gamma: 577s _cell.angle_alpha: is_value False provide_value True value '90.00000' 577s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 577s Multiply 6.123233995736766e-17 and -0.014539825647274367 577s _cell.angle_gamma: is_value False provide_value True value '90.00000' 577s _cell.angle_alpha: is_value False provide_value True value '90.00000' 577s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 577s Multiply 1.0 and 0.9998942911478927 577s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 577s Multiply 11.518782234023725 and 1.0 577s _cell.length_a: is_value False provide_value True value '11.520(12)' 577s Multiply -1 and 11.52 577s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 577s Multiply -11.52 and 0.9998942911478927 577s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 577s Multiply -11.518782234023725 and -1.6081226496766364e-16 577s _cell.length_b: is_value False provide_value True value '11.210(11)' 577s _cell.angle_alpha: is_value False provide_value True value '90.00000' 577s Multiply 11.21 and 1.0 577s _cell.length_a: is_value False provide_value True value '11.520(12)' 577s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 577s Multiply 11.52 and -0.014539825647274367 577s _cell.length_b: is_value False provide_value True value '11.210(11)' 577s _cell.angle_alpha: is_value False provide_value True value '90.00000' 577s Multiply 11.21 and 6.123233995736766e-17 577s _cell.length_c: is_value False provide_value True value '4.920(5)' 577s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 577s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 577s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_c'] 577s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 577s Executing function for _cell.vector_c: 577s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 577s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 577s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 577s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 577s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 577s _cell.volume: is_value False provide_value True value '635.3' 577s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 577s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 577s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 577s Executing function for _cell.reciprocal_length_b: 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b'] 577s Aliases for _cell.reciprocal_vector_b: [] 577s Executing function for _cell.reciprocal_vector_b: 577s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b', '_cell.vector_a'] 577s Aliases for _cell.vector_a: [] 577s Executing function for _cell.vector_a: 577s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 577s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 577s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 577s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 577s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 577s _cell.volume: is_value False provide_value True value '635.3' 577s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 577s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 577s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 577s Executing function for _cell.reciprocal_length_c: 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c', '_cell.reciprocal_vector_c'] 577s Aliases for _cell.reciprocal_vector_c: [] 577s Executing function for _cell.reciprocal_vector_c: 577s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 577s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 577s _cell.volume: is_value False provide_value True value '635.3' 577s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 577s Set _cell.reciprocal_length_c to derived value 0.20327278451125455 577s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 577s [0. , 0.08920574, 0. ], 577s [0. , 0. , 0.20327278]]) 577s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) 577s Multiply matrix([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 577s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 577s [-0.00317061, 0.01307879, -0.00277429], 577s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) 577s Function passed variables 'o2' 'uiso' 0.033 None 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 577s Aliases for _cell.convert_uiso_to_uij: [] 577s Executing function for _cell.convert_uiso_to_uij: 577s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 577s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 577s Executing function for _cell.reciprocal_angle_beta: 577s _cell.angle_alpha: is_value False provide_value True value '90.00000' 577s _cell.angle_gamma: is_value False provide_value True value '90.00000' 577s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 577s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 577s _cell.angle_alpha: is_value False provide_value True value '90.00000' 577s _cell.angle_gamma: is_value False provide_value True value '90.00000' 577s Multiply 1.0 and 1.0 577s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 577s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 577s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 577s Executing function for _cell.reciprocal_angle_alpha: 577s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 577s _cell.angle_gamma: is_value False provide_value True value '90.00000' 577s Multiply -0.014539825647274367 and 6.123233995736766e-17 577s _cell.angle_alpha: is_value False provide_value True value '90.00000' 577s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 577s _cell.angle_gamma: is_value False provide_value True value '90.00000' 577s Multiply 0.9998942911478927 and 1.0 577s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 577s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 577s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 577s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 577s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 577s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 577s Multiply array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 577s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 577s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 577s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 577s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 577s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) 577s Function passed variables 'o3' 'uani' 0.043 None 577s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 577s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 577s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 577s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 577s Multiply array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 577s [-0.003, 0.033, -0.007], 577s [ 0.018, -0.007, 0.064]]) 577s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 577s [-0.00118898, 0.01307879, -0.00277429], 577s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) 577s Function passed variables 'c1' 'uani' 0.029 None 577s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 577s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 577s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 577s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 577s Multiply array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 577s [ 0. , 0.036, -0.004], 577s [ 0.005, -0.004, 0.023]]) 577s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 577s [ 0. , 0.01426777, -0.00158531], 577s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) 577s Function passed variables 'c2' 'uani' 0.031 None 577s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 577s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 577s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 577s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 577s Multiply array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 577s [ 0.003, 0.032, -0.007], 577s [ 0.003, -0.007, 0.035]]) 577s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 577s [ 0.00118898, 0.01268246, -0.00277429], 577s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) 577s Function passed variables 'c3' 'uani' 0.04 None 577s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 577s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 577s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 577s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 577s Multiply array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 577s [ 0.011, 0.041, -0.01 ], 577s [ 0.003, -0.01 , 0.035]]) 577s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 577s [ 0.0043596 , 0.0162494 , -0.00396327], 577s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) 577s Function passed variables 'c4' 'uani' 0.045 None 577s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 577s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 577s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 577s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 577s Multiply array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 577s [ 0.014, 0.034, -0.01 ], 577s [-0.006, -0.01 , 0.045]]) 577s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 577s [ 0.00554858, 0.01347511, -0.00396327], 577s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) 577s Function passed variables 'c5' 'uani' 0.045 None 577s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 577s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 577s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 577s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 577s Multiply array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 577s [ 0.011, 0.042, -0.01 ], 577s [-0.002, -0.01 , 0.035]]) 577s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 577s [ 0.0043596 , 0.01664573, -0.00396327], 577s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) 577s Function passed variables 'c6' 'uani' 0.038 None 577s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 577s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 577s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 577s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 577s Multiply array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 577s [ 0.003, 0.026, -0.005], 577s [-0.002, -0.005, 0.044]]) 577s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 577s [ 0.00118898, 0.0103045 , -0.00198163], 577s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) 577s Function passed variables 'c7' 'uani' 0.029 None 577s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 577s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 577s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 577s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 577s Multiply array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 577s [ 0.005, 0.028, -0.002], 577s [ 0.006, -0.002, 0.031]]) 577s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 577s [ 0.00198163, 0.01109715, -0.00079265], 577s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 577s [0. , 0.39632687, 0. ], 577s [0. , 0. , 0.90310853]]) 577s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy'] 577s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 577s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 577s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 577s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 577s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 577s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 577s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 577s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 577s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 577s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 577s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 577s [-0.00122291, 0.00518347, -0.00250548], 577s [ 0.00592163, -0.00250548, 0.03507102]])] 577s Multiply array([[1., 0., 0.], 577s [0., 1., 0.], 577s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 577s [-0.00122291, 0.00518347, -0.00250548], 577s [ 0.00592163, -0.00250548, 0.03507102]]) 577s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 577s Aliases for _space_group_symop.RT: [] 577s Executing function for _space_group_symop.RT: 577s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 577s Function passed variables array([[1., 0., 0.], 577s [0., 1., 0.], 577s [0., 0., 1.]]) 577s Function passed variables array([[-1., 0., 0.], 577s [ 0., 1., 0.], 577s [ 0., 0., -1.]]) 577s Function passed variables array([[-1., 0., 0.], 577s [ 0., -1., 0.], 577s [ 0., 0., -1.]]) 577s Function passed variables array([[ 1., 0., 0.], 577s [ 0., -1., 0.], 577s [ 0., 0., 1.]]) 577s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.id'] 577s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 577s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 577s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 577s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 577s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 577s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 577s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 577s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 577s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 577s [0., 1., 0., 0.], 577s [0., 0., 1., 0.], 577s [0., 0., 0., 1.]]), array([[1., 0., 0.], 577s [0., 1., 0.], 577s [0., 0., 1.]]), array([[1., 0., 0.], 577s [0., 1., 0.], 577s [0., 0., 1.]])] 577s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 577s [-0.00122291, 0.00518347, -0.00250548], 577s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 577s [0., 1., 0.], 577s [0., 0., 1.]]) 577s Function passed variables 'o2' '1_555' 577s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 577s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 577s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 577s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 577s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 577s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 577s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 577s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 577s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 577s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 577s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 577s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 577s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 577s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 577s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 577s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 577s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 577s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 577s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 577s [-0.008, 0.031, -0.01 ], 577s [ 0.015, -0.01 , 0.04 ]])] 577s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 577s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 577s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 577s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 577s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 577s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 577s [0., 1., 0., 0.], 577s [0., 0., 1., 0.], 577s [0., 0., 0., 1.]]), array([[1., 0., 0.], 577s [0., 1., 0.], 577s [0., 0., 1.]]), array([[1., 0., 0.], 577s [0., 1., 0.], 577s [0., 0., 1.]])] 577s Multiply array([[1., 0., 0.], 577s [0., 1., 0.], 577s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 577s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 577s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 577s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 577s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 577s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 577s [0., 1., 0.], 577s [0., 0., 1.]]) 577s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.symop', '_model_site.label'] 577s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 577s _model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 581s .Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 581s Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 581s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 581s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 581s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 581s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 581s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 581s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 581s [-0.01370887, 0.05810675, -0.02808647], 581s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 581s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 581s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 581s Multiply 2 and 9.869604401089358 581s Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 581s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 581s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 581s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 581s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 581s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 581s [-1.54074396e-33, 5.81067512e-02, -2.09831779e-17], 581s [-1.82145965e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 581s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 581s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 581s Multiply 2 and 9.869604401089358 581s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.label'] 581s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 581s _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 581s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 581s Set _model_site.adp_eigen_system to derived value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 581s adp eigensystem is: [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 581s CIF_CORE3.0.06 is a DDLm dictionary 581s Import mode All applied to following frames 582s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 582s TEMPL_ATTR1.4.08 is a DDLm dictionary 582s Import mode All applied to following frames 582s [] 582s Loopable cats:[] 582s Expansion list:{} 582s Expansion cat/obj values: {} 582s Keys for categories{} 582s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 582s COM_VAL1.4.05 is a DDLm dictionary 582s Import mode All applied to following frames 582s [] 582s Loopable cats:[] 582s Expansion list:{} 582s Expansion cat/obj values: {} 582s Keys for categories{} 582s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 582s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 582s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 583s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 583s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 583s Doing full dictionary initialisation 583s Target id: _exptl_crystal_face.hkl 583s Found explicit loop category alias: f for exptl_crystal_face 583s Target id: _space_group_symop.seitz_matrix 583s Target id: _geom_bond.distance 583s Found explicit loop category alias: b for geom_bond 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_site 583s Target id: atom_type 583s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 583s typelist = list() 583s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 583s print('names in cat = %s' % repr(__pyallitems)) 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('names in cat -> %s' % repr(__pycitems)) 583s if len(__pycitems)==0: 583s __pydummy = ciffile['_atom_site.label'] 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('After category creation, names in cat ->' + repr(__pycitems)) 583s 583s __loop_range1 = range(len(ciffile[__pycitems[0]])) 583s for __pi1 in __loop_range1: 583s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 583s if type not in typelist: 583s typelist = drel_runtime.aug_append(typelist,type) 583s 583s 583s 583s for type in copy(typelist): 583s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 583s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 583s 583s 583s 583s Target id: _atom_sites_fract_transform.vector 583s Found explicit loop category alias: t for atom_sites_fract_transform 583s Target id: _display_colour.rgb 583s Found explicit loop category alias: c for display_colour 583s Target id: _diffrn_reflns.limit_max 583s Found explicit loop category alias: t for diffrn_reflns 583s Target id: _geom_hbond.distance_da 583s Found explicit loop category alias: g for geom_hbond 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_site 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_site 583s Target id: _reflns.limit_max 583s Found explicit loop category alias: t for reflns 583s Target id: _atom_site_aniso.matrix_b 583s Found explicit loop category alias: a for atom_site_aniso 583s Target id: _refln.intensity_calc 583s Target id: _refln.f_squared_meas_su 583s Target id: _atom_type.number_in_cell 583s Found explicit loop category alias: t for atom_type 583s Target id: _space_group_symop.rt 583s Target id: _space_group_symop.r 583s Target id: _cell.volume 583s Found explicit loop category alias: c for cell 583s Target id: _exptl_crystal.colour 583s Target id: _space_group.multiplicity 583s Target id: geom_torsion 583s Syntax error at position 1410, line 31488 token =, value = 583s Surrounding text: .atom_site_label_1 = m1.label 583s .atom_site_label_2 *= m2.label 583s .atom_site_label_3 = m3.label 583s 583s Syntax error in method for geom_torsion; leaving as is 583s ("", 'SyntaxError()') 583s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 583s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 583s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 583s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 583s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 583s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 583s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 583s tok = call_errorfunc(self.errorfunc, errtoken, self) 583s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 583s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 583s r = errorfunc(token) 583s ^^^^^^^^^^^^^^^^ 583s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 583s raise SyntaxError 583s None 583s Target id: geom_contact 583s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 583s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 583s print('names in cat = %s' % repr(__pyallitems)) 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('names in cat -> %s' % repr(__pycitems)) 583s if len(__pycitems)==0: 583s __pydummy = ciffile['_model_site.label'] 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('After category creation, names in cat ->' + repr(__pycitems)) 583s 583s __loop_range1 = range(len(ciffile[__pycitems[0]])) 583s for __pi1 in __loop_range1: 583s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 583s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 583s 583s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 583s print('names in cat = %s' % repr(__pyallitems)) 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('names in cat -> %s' % repr(__pycitems)) 583s if len(__pycitems)==0: 583s __pydummy = ciffile['_model_site.label'] 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('After category creation, names in cat ->' + repr(__pycitems)) 583s 583s __loop_range2 = range(len(ciffile[__pycitems[0]])) 583s for __pi2 in __loop_range2: 583s if ciffile["_model_site.symop"][__pi2]!='1_555': 583s continue 583s 583s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 583s 583s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 583s 583s label = ciffile["_model_site.label"][__pi2] 583s 583s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 583s print('names in cat = %s' % repr(__pyallitems)) 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('names in cat -> %s' % repr(__pycitems)) 583s if len(__pycitems)==0: 583s __pydummy = ciffile['_space_group_symop.id'] 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('After category creation, names in cat ->' + repr(__pycitems)) 583s 583s __loop_range3 = range(len(ciffile[__pycitems[0]])) 583s for ns in __loop_range3: 583s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 583s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 583s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 583s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 583s tran = list( StarList([i,j,k])) 583s bxyz = drel_runtime.drel_add(axyz,tran) 583s 583s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 583s 583s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 583s 583s if dradc: 583s continue 583s 583s 583s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 583s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 583s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 583s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 583s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 583s 583s 583s 583s 583s 583s 583s 583s 583s 583s 583s 583s 583s Target id: _atom_site_aniso.type_symbol 583s Target id: _atom_site.type_symbol 583s Target id: _refine_diff.density_min 583s Target id: _atom_sites_cartn_transform.mat_13 583s Target id: _geom_hbond.angle_dha 583s Found explicit loop category alias: a for geom_hbond 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_site 583s Target id: _atom_type_scat.cromer_mann_coeffs 583s Found explicit loop category alias: t for atom_type_scat 583s Target id: _model_site.radius_contact 583s Found explicit loop category alias: m for model_site 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_type 583s Target id: _atom_sites_cartn_transform.vector 583s Target id: _cell.reciprocal_angle_alpha 583s Found explicit loop category alias: c for cell 583s Target id: _cell.reciprocal_vector_b 583s Found explicit loop category alias: c for cell 583s Target id: _model_site.type_symbol 583s Target id: _refine_ls.f_calc_precision 583s Target id: _model_site.adp_eigen_system 583s Target id: _cell.reciprocal_orthogonal_matrix 583s Target id: _refine_diff.density_rms 583s Target id: _atom_sites_cartn_transform.mat_33 583s Target id: _atom_sites_cartn_transform.matrix 583s Target id: _cell.reciprocal_angle_gamma 583s Found explicit loop category alias: c for cell 583s Target id: _refln.f_squared_meas 583s Target id: _refln.b_meas 583s Target id: _reflns_shell.d_res_limits 583s Found explicit loop category alias: s for reflns_shell 583s Target id: _cell.vector_c 583s Target id: _space_group_symop.t 583s Target id: _atom_sites_fract_transform.matrix 583s Found explicit loop category alias: a for atom_sites_fract_transform 583s Target id: _refine_diff.density_max 583s Target id: _diffrn_orient_matrix.ubij 583s Found explicit loop category alias: o for diffrn_orient_matrix 583s Target id: _cell.metric_tensor 583s Found explicit loop category alias: c for cell 583s Target id: _diffrn_standard_refln.hkl 583s Found explicit loop category alias: d for diffrn_standard_refln 583s Target id: _atom_site.site_symmetry_multiplicity 583s Found explicit loop category alias: a for atom_site 583s Target id: _refln.hkl 583s Found explicit loop category alias: r for refln 583s Target id: _atom_sites_cartn_transform.mat_22 583s Target id: _refln.a_meas 583s Target id: _model_site.radius_bond 583s Found explicit loop category alias: m for model_site 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_type 583s Target id: _cell.orthogonal_matrix 583s Found explicit loop category alias: c for cell 583s Target id: _refln.sin_theta_over_lambda 583s Found explicit loop category alias: r for refln 583s Target id: _atom_type_scat.dispersion_real 583s Found explicit loop category alias: q for atom_type_scat 583s Target id: _cell.reciprocal_vector_a 583s Found explicit loop category alias: c for cell 583s Target id: geom_bond 583s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 583s dmin = ciffile['_geom.bond_distance_min'] 583s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 583s print('names in cat = %s' % repr(__pyallitems)) 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('names in cat -> %s' % repr(__pycitems)) 583s if len(__pycitems)==0: 583s __pydummy = ciffile['_model_site.label'] 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('After category creation, names in cat ->' + repr(__pycitems)) 583s 583s __loop_range1 = range(len(ciffile[__pycitems[0]])) 583s for i in __loop_range1: 583s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 583s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 583s print('names in cat = %s' % repr(__pyallitems)) 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('names in cat -> %s' % repr(__pycitems)) 583s if len(__pycitems)==0: 583s __pydummy = ciffile['_model_site.label'] 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('After category creation, names in cat ->' + repr(__pycitems)) 583s 583s __loop_range2 = range(len(ciffile[__pycitems[0]])) 583s for j in __loop_range2: 583s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 583s continue 583s 583s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 583s 583s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 583s continue 583s 583s 583s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 583s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 583s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 583s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 583s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 583s 583s 583s 583s 583s 583s 583s Target id: _refln.b_calc 583s Target id: _geom_hbond.distance_dh 583s Found explicit loop category alias: g for geom_hbond 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_site 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_site 583s Target id: _atom_site.fract_xyz 583s Found explicit loop category alias: a for atom_site 583s Target id: _geom_hbond.distance_ha 583s Found explicit loop category alias: g for geom_hbond 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_site 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_site 583s Target id: _refln.f_complex 583s Found explicit loop category alias: r for refln 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_type_scat 583s Target id: _cell.atomic_mass 583s Target id: _cell.convert_uiso_to_uij 583s Found explicit loop category alias: c for cell 583s Target id: _atom_type_scat.hi_ang_fox_coeffs 583s Found explicit loop category alias: t for atom_type_scat 583s Target id: _atom_sites_cartn_transform.mat_21 583s Target id: _refln.phase_calc 583s Target id: _atom_sites_cartn_transform.mat_12 583s Target id: _exptl_crystal.density_diffrn 583s Target id: _model_site.adp_matrix_beta 583s Found explicit loop category alias: m for model_site 583s Set sub_subject to atom_site 583s Set sub_subject to space_group_symop 583s Target id: _diffrn_reflns_transf_matrix.tij 583s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 583s Target id: geom_angle 583s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 583s dmin = ciffile['_geom.bond_distance_min'] 583s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 583s print('names in cat = %s' % repr(__pyallitems)) 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('names in cat -> %s' % repr(__pycitems)) 583s if len(__pycitems)==0: 583s __pydummy = ciffile['_model_site.label'] 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('After category creation, names in cat ->' + repr(__pycitems)) 583s 583s __loop_range1 = range(len(ciffile[__pycitems[0]])) 583s for i in __loop_range1: 583s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 583s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 583s print('names in cat = %s' % repr(__pyallitems)) 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('names in cat -> %s' % repr(__pycitems)) 583s if len(__pycitems)==0: 583s __pydummy = ciffile['_model_site.label'] 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('After category creation, names in cat ->' + repr(__pycitems)) 583s 583s __loop_range2 = range(len(ciffile[__pycitems[0]])) 583s for j in __loop_range2: 583s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 583s continue 583s 583s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 583s 583s d1 = numpy.linalg.norm( v1) 583s 583s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 583s continue 583s 583s 583s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 583s 583s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 583s print('names in cat = %s' % repr(__pyallitems)) 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('names in cat -> %s' % repr(__pycitems)) 583s if len(__pycitems)==0: 583s __pydummy = ciffile['_model_site.label'] 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('After category creation, names in cat ->' + repr(__pycitems)) 583s 583s __loop_range3 = range(len(ciffile[__pycitems[0]])) 583s __loop_range3 = [a for a in __loop_range3 if a > j] 583s for k in __loop_range3: 583s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 583s continue 583s 583s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 583s 583s d2 = numpy.linalg.norm( v2) 583s 583s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 583s continue 583s 583s 583s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 583s 583s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 583s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 583s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 583s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 583s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 583s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 583s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 583s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 583s 583s 583s 583s 583s 583s 583s 583s 583s Target id: _atom_type_scat.dispersion 583s Found explicit loop category alias: s for atom_type_scat 583s Target id: _cell.reciprocal_length_a 583s Target id: _diffrn_reflns.limit_min 583s Found explicit loop category alias: t for diffrn_reflns 583s Target id: _geom_contact.distance 583s Found explicit loop category alias: c for geom_contact 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_site 583s Target id: _geom_angle.value 583s Found explicit loop category alias: a for geom_angle 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_site 583s Target id: _reflns.limit_min 583s Found explicit loop category alias: t for reflns 583s Target id: _diffrn_orient_refln.hkl 583s Found explicit loop category alias: a for diffrn_orient_refln 583s Target id: _model_site.fract_xyz 583s Found explicit loop category alias: m for model_site 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_site 583s Target id: _refln.f_meas 583s Target id: _diffrn_refln.hkl 583s Found explicit loop category alias: a for diffrn_refln 583s Target id: _cell.vector_a 583s Target id: _refln.a_calc 583s Target id: _atom_site_aniso.matrix_u 583s Found explicit loop category alias: a for atom_site_aniso 583s Target id: _space_group.crystal_system 583s Target id: _cell.convert_uij_to_betaij 583s Found explicit loop category alias: c for cell 583s Target id: _refln.f_squared_calc 583s Target id: _atom_sites_cartn_transform.mat_31 583s Target id: _cell.reciprocal_vector_c 583s Found explicit loop category alias: c for cell 583s Target id: _refln.f_meas_su 583s Target id: _cell.vector_b 583s Target id: _atom_sites_cartn_transform.mat_23 583s Target id: _atom_site.tensor_beta 583s Found explicit loop category alias: a for atom_site 583s Target id: _atom_sites_cartn_transform.mat_32 583s Target id: _atom_type.radius_contact 583s Target id: _refln.f_calc 583s Target id: _cell.reciprocal_length_c 583s Target id: _atom_type_scat.dispersion_imag 583s Found explicit loop category alias: q for atom_type_scat 583s Target id: model_site 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_type 583s Found category used as item tag: subscribing 583s Set sub_subject to atom_type 583s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 583s atomlist = list() 583s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 583s print('names in cat = %s' % repr(__pyallitems)) 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('names in cat -> %s' % repr(__pycitems)) 583s if len(__pycitems)==0: 583s __pydummy = ciffile['_atom_site.label'] 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('After category creation, names in cat ->' + repr(__pycitems)) 583s 583s __loop_range1 = range(len(ciffile[__pycitems[0]])) 583s for __pi1 in __loop_range1: 583s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 583s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 583s 583s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 583s 583s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 583s 583s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 583s 583s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 583s 583s 583s molelist = list() 583s dmin = ciffile['_geom.bond_distance_min'] 583s m = 0 583s n = 0 583s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 583s if m1!=0: 583s continue 583s 583s m = drel_runtime.aug_add(m,1) 583s 583s n = drel_runtime.aug_add(n,1) 583s 583s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 583s 583s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 583s 583s while True: 583s connect = "no" 583s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 583s if m2!=m: 583s continue 583s 583s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 583s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 583s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 583s print('names in cat = %s' % repr(__pyallitems)) 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('names in cat -> %s' % repr(__pycitems)) 583s if len(__pycitems)==0: 583s __pydummy = ciffile['_space_group_symop.id'] 583s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 583s print('After category creation, names in cat ->' + repr(__pycitems)) 583s 583s __loop_range2 = range(len(ciffile[__pycitems[0]])) 583s for ns in __loop_range2: 583s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 583s bxyz,tran = Closest( axyz,a2,ciffile) 583s 583s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 583s 583s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 583s 583s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 583s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 583s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 583s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 583s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 583s def SeitzFromJones (j,ciffile): 583s joneschrs = "123456xyz/,+- " 583s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 583s 583s axis = 0 583s 583s sign = 1 583s 583s inum = 0 583s 583s for i in range(0,numpy.subtract(len( j),1)+1,1): 583s c = j[i] 583s if c not in joneschrs: 583s print( 'illegal char in symmetry xyz') 583s 583s 583s if c==' ': 583s continue 583s 583s 583s if c==',': 583s axis = drel_runtime.aug_add(axis,1) 583s inum = 0 583s 583s sign = 1 583s 583s 583s elif c=='+': 583s sign = drel_runtime.drel_dot(+1,1) 583s 583s elif c=='-': 583s sign = drel_runtime.drel_dot(-1,1) 583s 583s elif c=='x': 583s s[axis,0] = sign 583s 583s elif c=='y': 583s s[axis,1] = sign 583s 583s elif c=='z': 583s s[axis,2] = sign 583s 583s else: 583s if inum==0: 583s m = int( c) 583s 583s if inum==1 and c!='/': 583s print( 'illegal num in symmetry xyz') 583s 583s 583s if inum==2: 583s n = int( c) 583s if n==5: 583s print( 'illegal translation in symmetry xyz') 583s 583s 583s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 583s 583s sign = 1 583s 583s 583s 583s inum = drel_runtime.aug_add(inum,1) 583s 583s 583s 583s 583s 583s SeitzFromJones = s 583s 583s 583s return SeitzFromJones 583s 583s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 583s def SymLat (s,ciffile): 583s if s[0]==' ': 583s v = StarList([5,5,5]) 583s 583s else: 583s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 583s 583s SymLat = numpy.subtract(v,5) 583s 583s 583s return SymLat 583s 583s Set sub_subject to space_group_symop 583s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 583s def SymEquiv (c,x,ciffile): 583s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 583s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 583s 583s 583s return SymEquiv 583s 583s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 583s def AtomType (s,ciffile): 583s m = len( s) 583s n = 1 583s 583s if m>1 and s[1] not in '0123456789': 583s n = 2 583s 583s 583s if m>2 and s[2] in '+-': 583s n = 3 583s 583s 583s if m>3 and s[3] in '+-': 583s n = 4 583s 583s 583s AtomType = s[0:n] 583s 583s 583s return AtomType 583s 583s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 583s def Symop (n,t,ciffile): 583s d = drel_runtime.drel_add(t,5) 583s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 583s 583s 583s return Symop 583s 583s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 583s def Closest (v,w,ciffile): 583s d = numpy.subtract(v,w) 583s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 583s 583s Closest = list( [drel_runtime.drel_add(v,t),t]) 583s 583s 583s return Closest 583s 583s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 583s def SymKey (s,ciffile): 583s if s=='.': 583s n = 1 583s 583s else: 583s n = int( s[0]) 583s 583s SymKey = n 583s 583s 583s return SymKey 583s 583s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 583s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 583s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 583s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 583s Keyed packet: ['O', '0', '15.999', '12'] 583s All recursive calls will set allow_defaults to False 583s Recursion watch: call stack: ['_atom_type_scat.symbol'] 583s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 583s **Tried pullbacks, obtained for atom_type_scat {} 583s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 583s All recursive calls will set allow_defaults to True 583s Recursion watch: call stack: ['_atom_type_scat.symbol'] 583s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 583s **Tried pullbacks, obtained for atom_type_scat {} 583s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 583s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 588s .All recursive calls will set allow_defaults to False 588s Recursion watch: call stack: ['_atom_type_scat.symbol'] 588s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 588s **Tried pullbacks, obtained for atom_type_scat {} 588s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 588s CIF_CORE3.0.06 is a DDLm dictionary 588s Import mode All applied to following frames 588s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 588s TEMPL_ATTR1.4.08 is a DDLm dictionary 588s Import mode All applied to following frames 588s [] 588s Loopable cats:[] 588s Expansion list:{} 588s Expansion cat/obj values: {} 588s Keys for categories{} 588s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 588s COM_VAL1.4.05 is a DDLm dictionary 588s Import mode All applied to following frames 588s [] 588s Loopable cats:[] 588s Expansion list:{} 588s Expansion cat/obj values: {} 588s Keys for categories{} 588s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 588s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 589s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 589s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 589s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 589s Doing full dictionary initialisation 589s Target id: _exptl_crystal_face.hkl 589s Found explicit loop category alias: f for exptl_crystal_face 589s Target id: _space_group_symop.seitz_matrix 589s Target id: _geom_bond.distance 589s Found explicit loop category alias: b for geom_bond 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_site 589s Target id: atom_type 589s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 589s typelist = list() 589s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 589s print('names in cat = %s' % repr(__pyallitems)) 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('names in cat -> %s' % repr(__pycitems)) 589s if len(__pycitems)==0: 589s __pydummy = ciffile['_atom_site.label'] 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('After category creation, names in cat ->' + repr(__pycitems)) 589s 589s __loop_range1 = range(len(ciffile[__pycitems[0]])) 589s for __pi1 in __loop_range1: 589s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 589s if type not in typelist: 589s typelist = drel_runtime.aug_append(typelist,type) 589s 589s 589s 589s for type in copy(typelist): 589s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 589s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 589s 589s 589s 589s Target id: _atom_sites_fract_transform.vector 589s Found explicit loop category alias: t for atom_sites_fract_transform 589s Target id: _display_colour.rgb 589s Found explicit loop category alias: c for display_colour 589s Target id: _diffrn_reflns.limit_max 589s Found explicit loop category alias: t for diffrn_reflns 589s Target id: _geom_hbond.distance_da 589s Found explicit loop category alias: g for geom_hbond 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_site 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_site 589s Target id: _reflns.limit_max 589s Found explicit loop category alias: t for reflns 589s Target id: _atom_site_aniso.matrix_b 589s Found explicit loop category alias: a for atom_site_aniso 589s Target id: _refln.intensity_calc 589s Target id: _refln.f_squared_meas_su 589s Target id: _atom_type.number_in_cell 589s Found explicit loop category alias: t for atom_type 589s Target id: _space_group_symop.rt 589s Target id: _space_group_symop.r 589s Target id: _cell.volume 589s Found explicit loop category alias: c for cell 589s Target id: _exptl_crystal.colour 589s Target id: _space_group.multiplicity 589s Target id: geom_torsion 589s Syntax error at position 1410, line 37542 token =, value = 589s Surrounding text: .atom_site_label_1 = m1.label 589s .atom_site_label_2 *= m2.label 589s .atom_site_label_3 = m3.label 589s 589s Syntax error in method for geom_torsion; leaving as is 589s ("", 'SyntaxError()') 589s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 589s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 589s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 589s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 589s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 589s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 589s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 589s tok = call_errorfunc(self.errorfunc, errtoken, self) 589s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 589s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 589s r = errorfunc(token) 589s ^^^^^^^^^^^^^^^^ 589s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 589s raise SyntaxError 589s None 589s Target id: geom_contact 589s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 589s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 589s print('names in cat = %s' % repr(__pyallitems)) 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('names in cat -> %s' % repr(__pycitems)) 589s if len(__pycitems)==0: 589s __pydummy = ciffile['_model_site.label'] 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('After category creation, names in cat ->' + repr(__pycitems)) 589s 589s __loop_range1 = range(len(ciffile[__pycitems[0]])) 589s for __pi1 in __loop_range1: 589s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 589s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 589s 589s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 589s print('names in cat = %s' % repr(__pyallitems)) 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('names in cat -> %s' % repr(__pycitems)) 589s if len(__pycitems)==0: 589s __pydummy = ciffile['_model_site.label'] 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('After category creation, names in cat ->' + repr(__pycitems)) 589s 589s __loop_range2 = range(len(ciffile[__pycitems[0]])) 589s for __pi2 in __loop_range2: 589s if ciffile["_model_site.symop"][__pi2]!='1_555': 589s continue 589s 589s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 589s 589s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 589s 589s label = ciffile["_model_site.label"][__pi2] 589s 589s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 589s print('names in cat = %s' % repr(__pyallitems)) 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('names in cat -> %s' % repr(__pycitems)) 589s if len(__pycitems)==0: 589s __pydummy = ciffile['_space_group_symop.id'] 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('After category creation, names in cat ->' + repr(__pycitems)) 589s 589s __loop_range3 = range(len(ciffile[__pycitems[0]])) 589s for ns in __loop_range3: 589s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 589s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 589s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 589s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 589s tran = list( StarList([i,j,k])) 589s bxyz = drel_runtime.drel_add(axyz,tran) 589s 589s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 589s 589s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 589s 589s if dradc: 589s continue 589s 589s 589s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 589s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 589s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 589s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 589s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 589s 589s 589s 589s 589s 589s 589s 589s 589s 589s 589s 589s 589s Target id: _atom_site_aniso.type_symbol 589s Target id: _atom_site.type_symbol 589s Target id: _refine_diff.density_min 589s Target id: _atom_sites_cartn_transform.mat_13 589s Target id: _geom_hbond.angle_dha 589s Found explicit loop category alias: a for geom_hbond 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_site 589s Target id: _atom_type_scat.cromer_mann_coeffs 589s Found explicit loop category alias: t for atom_type_scat 589s Target id: _model_site.radius_contact 589s Found explicit loop category alias: m for model_site 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_type 589s Target id: _atom_sites_cartn_transform.vector 589s Target id: _cell.reciprocal_angle_alpha 589s Found explicit loop category alias: c for cell 589s Target id: _cell.reciprocal_vector_b 589s Found explicit loop category alias: c for cell 589s Target id: _model_site.type_symbol 589s Target id: _refine_ls.f_calc_precision 589s Target id: _model_site.adp_eigen_system 589s Target id: _cell.reciprocal_orthogonal_matrix 589s Target id: _refine_diff.density_rms 589s Target id: _atom_sites_cartn_transform.mat_33 589s Target id: _atom_sites_cartn_transform.matrix 589s Target id: _cell.reciprocal_angle_gamma 589s Found explicit loop category alias: c for cell 589s Target id: _refln.f_squared_meas 589s Target id: _refln.b_meas 589s Target id: _reflns_shell.d_res_limits 589s Found explicit loop category alias: s for reflns_shell 589s Target id: _cell.vector_c 589s Target id: _space_group_symop.t 589s Target id: _atom_sites_fract_transform.matrix 589s Found explicit loop category alias: a for atom_sites_fract_transform 589s Target id: _refine_diff.density_max 589s Target id: _diffrn_orient_matrix.ubij 589s Found explicit loop category alias: o for diffrn_orient_matrix 589s Target id: _cell.metric_tensor 589s Found explicit loop category alias: c for cell 589s Target id: _diffrn_standard_refln.hkl 589s Found explicit loop category alias: d for diffrn_standard_refln 589s Target id: _atom_site.site_symmetry_multiplicity 589s Found explicit loop category alias: a for atom_site 589s Target id: _refln.hkl 589s Found explicit loop category alias: r for refln 589s Target id: _atom_sites_cartn_transform.mat_22 589s Target id: _refln.a_meas 589s Target id: _model_site.radius_bond 589s Found explicit loop category alias: m for model_site 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_type 589s Target id: _cell.orthogonal_matrix 589s Found explicit loop category alias: c for cell 589s Target id: _refln.sin_theta_over_lambda 589s Found explicit loop category alias: r for refln 589s Target id: _atom_type_scat.dispersion_real 589s Found explicit loop category alias: q for atom_type_scat 589s Target id: _cell.reciprocal_vector_a 589s Found explicit loop category alias: c for cell 589s Target id: geom_bond 589s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 589s dmin = ciffile['_geom.bond_distance_min'] 589s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 589s print('names in cat = %s' % repr(__pyallitems)) 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('names in cat -> %s' % repr(__pycitems)) 589s if len(__pycitems)==0: 589s __pydummy = ciffile['_model_site.label'] 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('After category creation, names in cat ->' + repr(__pycitems)) 589s 589s __loop_range1 = range(len(ciffile[__pycitems[0]])) 589s for i in __loop_range1: 589s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 589s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 589s print('names in cat = %s' % repr(__pyallitems)) 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('names in cat -> %s' % repr(__pycitems)) 589s if len(__pycitems)==0: 589s __pydummy = ciffile['_model_site.label'] 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('After category creation, names in cat ->' + repr(__pycitems)) 589s 589s __loop_range2 = range(len(ciffile[__pycitems[0]])) 589s for j in __loop_range2: 589s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 589s continue 589s 589s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 589s 589s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 589s continue 589s 589s 589s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 589s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 589s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 589s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 589s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 589s 589s 589s 589s 589s 589s 589s Target id: _refln.b_calc 589s Target id: _geom_hbond.distance_dh 589s Found explicit loop category alias: g for geom_hbond 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_site 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_site 589s Target id: _atom_site.fract_xyz 589s Found explicit loop category alias: a for atom_site 589s Target id: _geom_hbond.distance_ha 589s Found explicit loop category alias: g for geom_hbond 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_site 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_site 589s Target id: _refln.f_complex 589s Found explicit loop category alias: r for refln 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_type_scat 589s Target id: _cell.atomic_mass 589s Target id: _cell.convert_uiso_to_uij 589s Found explicit loop category alias: c for cell 589s Target id: _atom_type_scat.hi_ang_fox_coeffs 589s Found explicit loop category alias: t for atom_type_scat 589s Target id: _atom_sites_cartn_transform.mat_21 589s Target id: _refln.phase_calc 589s Target id: _atom_sites_cartn_transform.mat_12 589s Target id: _exptl_crystal.density_diffrn 589s Target id: _model_site.adp_matrix_beta 589s Found explicit loop category alias: m for model_site 589s Set sub_subject to atom_site 589s Set sub_subject to space_group_symop 589s Target id: _diffrn_reflns_transf_matrix.tij 589s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 589s Target id: geom_angle 589s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 589s dmin = ciffile['_geom.bond_distance_min'] 589s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 589s print('names in cat = %s' % repr(__pyallitems)) 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('names in cat -> %s' % repr(__pycitems)) 589s if len(__pycitems)==0: 589s __pydummy = ciffile['_model_site.label'] 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('After category creation, names in cat ->' + repr(__pycitems)) 589s 589s __loop_range1 = range(len(ciffile[__pycitems[0]])) 589s for i in __loop_range1: 589s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 589s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 589s print('names in cat = %s' % repr(__pyallitems)) 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('names in cat -> %s' % repr(__pycitems)) 589s if len(__pycitems)==0: 589s __pydummy = ciffile['_model_site.label'] 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('After category creation, names in cat ->' + repr(__pycitems)) 589s 589s __loop_range2 = range(len(ciffile[__pycitems[0]])) 589s for j in __loop_range2: 589s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 589s continue 589s 589s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 589s 589s d1 = numpy.linalg.norm( v1) 589s 589s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 589s continue 589s 589s 589s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 589s 589s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 589s print('names in cat = %s' % repr(__pyallitems)) 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('names in cat -> %s' % repr(__pycitems)) 589s if len(__pycitems)==0: 589s __pydummy = ciffile['_model_site.label'] 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('After category creation, names in cat ->' + repr(__pycitems)) 589s 589s __loop_range3 = range(len(ciffile[__pycitems[0]])) 589s __loop_range3 = [a for a in __loop_range3 if a > j] 589s for k in __loop_range3: 589s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 589s continue 589s 589s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 589s 589s d2 = numpy.linalg.norm( v2) 589s 589s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 589s continue 589s 589s 589s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 589s 589s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 589s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 589s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 589s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 589s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 589s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 589s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 589s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 589s 589s 589s 589s 589s 589s 589s 589s 589s Target id: _atom_type_scat.dispersion 589s Found explicit loop category alias: s for atom_type_scat 589s Target id: _cell.reciprocal_length_a 589s Target id: _diffrn_reflns.limit_min 589s Found explicit loop category alias: t for diffrn_reflns 589s Target id: _geom_contact.distance 589s Found explicit loop category alias: c for geom_contact 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_site 589s Target id: _geom_angle.value 589s Found explicit loop category alias: a for geom_angle 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_site 589s Target id: _reflns.limit_min 589s Found explicit loop category alias: t for reflns 589s Target id: _diffrn_orient_refln.hkl 589s Found explicit loop category alias: a for diffrn_orient_refln 589s Target id: _model_site.fract_xyz 589s Found explicit loop category alias: m for model_site 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_site 589s Target id: _refln.f_meas 589s Target id: _diffrn_refln.hkl 589s Found explicit loop category alias: a for diffrn_refln 589s Target id: _cell.vector_a 589s Target id: _refln.a_calc 589s Target id: _atom_site_aniso.matrix_u 589s Found explicit loop category alias: a for atom_site_aniso 589s Target id: _space_group.crystal_system 589s Target id: _cell.convert_uij_to_betaij 589s Found explicit loop category alias: c for cell 589s Target id: _refln.f_squared_calc 589s Target id: _atom_sites_cartn_transform.mat_31 589s Target id: _cell.reciprocal_vector_c 589s Found explicit loop category alias: c for cell 589s Target id: _refln.f_meas_su 589s Target id: _cell.vector_b 589s Target id: _atom_sites_cartn_transform.mat_23 589s Target id: _atom_site.tensor_beta 589s Found explicit loop category alias: a for atom_site 589s Target id: _atom_sites_cartn_transform.mat_32 589s Target id: _atom_type.radius_contact 589s Target id: _refln.f_calc 589s Target id: _cell.reciprocal_length_c 589s Target id: _atom_type_scat.dispersion_imag 589s Found explicit loop category alias: q for atom_type_scat 589s Target id: model_site 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_type 589s Found category used as item tag: subscribing 589s Set sub_subject to atom_type 589s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 589s atomlist = list() 589s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 589s print('names in cat = %s' % repr(__pyallitems)) 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('names in cat -> %s' % repr(__pycitems)) 589s if len(__pycitems)==0: 589s __pydummy = ciffile['_atom_site.label'] 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('After category creation, names in cat ->' + repr(__pycitems)) 589s 589s __loop_range1 = range(len(ciffile[__pycitems[0]])) 589s for __pi1 in __loop_range1: 589s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 589s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 589s 589s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 589s 589s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 589s 589s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 589s 589s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 589s 589s 589s molelist = list() 589s dmin = ciffile['_geom.bond_distance_min'] 589s m = 0 589s n = 0 589s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 589s if m1!=0: 589s continue 589s 589s m = drel_runtime.aug_add(m,1) 589s 589s n = drel_runtime.aug_add(n,1) 589s 589s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 589s 589s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 589s 589s while True: 589s connect = "no" 589s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 589s if m2!=m: 589s continue 589s 589s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 589s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 589s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 589s print('names in cat = %s' % repr(__pyallitems)) 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('names in cat -> %s' % repr(__pycitems)) 589s if len(__pycitems)==0: 589s __pydummy = ciffile['_space_group_symop.id'] 589s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 589s print('After category creation, names in cat ->' + repr(__pycitems)) 589s 589s __loop_range2 = range(len(ciffile[__pycitems[0]])) 589s for ns in __loop_range2: 589s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 589s bxyz,tran = Closest( axyz,a2,ciffile) 589s 589s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 589s 589s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 589s 589s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 590s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 590s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 590s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 590s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 590s def SeitzFromJones (j,ciffile): 590s joneschrs = "123456xyz/,+- " 590s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 590s 590s axis = 0 590s 590s sign = 1 590s 590s inum = 0 590s 590s for i in range(0,numpy.subtract(len( j),1)+1,1): 590s c = j[i] 590s if c not in joneschrs: 590s print( 'illegal char in symmetry xyz') 590s 590s 590s if c==' ': 590s continue 590s 590s 590s if c==',': 590s axis = drel_runtime.aug_add(axis,1) 590s inum = 0 590s 590s sign = 1 590s 590s 590s elif c=='+': 590s sign = drel_runtime.drel_dot(+1,1) 590s 590s elif c=='-': 590s sign = drel_runtime.drel_dot(-1,1) 590s 590s elif c=='x': 590s s[axis,0] = sign 590s 590s elif c=='y': 590s s[axis,1] = sign 590s 590s elif c=='z': 590s s[axis,2] = sign 590s 590s else: 590s if inum==0: 590s m = int( c) 590s 590s if inum==1 and c!='/': 590s print( 'illegal num in symmetry xyz') 590s 590s 590s if inum==2: 590s n = int( c) 590s if n==5: 590s print( 'illegal translation in symmetry xyz') 590s 590s 590s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 590s 590s sign = 1 590s 590s 590s 590s inum = drel_runtime.aug_add(inum,1) 590s 590s 590s 590s 590s 590s SeitzFromJones = s 590s 590s 590s return SeitzFromJones 590s 590s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 590s def SymLat (s,ciffile): 590s if s[0]==' ': 590s v = StarList([5,5,5]) 590s 590s else: 590s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 590s 590s SymLat = numpy.subtract(v,5) 590s 590s 590s return SymLat 590s 590s Set sub_subject to space_group_symop 590s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 590s def SymEquiv (c,x,ciffile): 590s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 590s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 590s 590s 590s return SymEquiv 590s 590s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 590s def AtomType (s,ciffile): 590s m = len( s) 590s n = 1 590s 590s if m>1 and s[1] not in '0123456789': 590s n = 2 590s 590s 590s if m>2 and s[2] in '+-': 590s n = 3 590s 590s 590s if m>3 and s[3] in '+-': 590s n = 4 590s 590s 590s AtomType = s[0:n] 590s 590s 590s return AtomType 590s 590s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 590s def Symop (n,t,ciffile): 590s d = drel_runtime.drel_add(t,5) 590s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 590s 590s 590s return Symop 590s 590s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 590s def Closest (v,w,ciffile): 590s d = numpy.subtract(v,w) 590s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 590s 590s Closest = list( [drel_runtime.drel_add(v,t),t]) 590s 590s 590s return Closest 590s 590s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 590s def SymKey (s,ciffile): 590s if s=='.': 590s n = 1 590s 590s else: 590s n = int( s[0]) 590s 590s SymKey = n 590s 590s 590s return SymKey 590s 590s All recursive calls will set allow_defaults to False 590s Recursion watch: call stack: ['_refln.F_calc'] 590s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 590s Executing function for _refln.f_calc: 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 590s Aliases for _refln.f_complex: [] 590s Executing function for _refln.f_complex: 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 590s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 590s Executing function for _refln.hkl: 590s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 590s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 590s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 590s Function passed variables 0 0 3 590s Function passed variables 0 1 1 590s Function passed variables 1 1 1 590s Adding _refln.hkl, found pre-existing names: ['_refln.index_l', '_refln.index_h', '_refln.index_k', '_refln.f_meas'] 590s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 590s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl']} 590s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 590s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 590s Executing function for _refln.form_factor_table: 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 590s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 590s Executing function for _refln.sin_theta_over_lambda: 590s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 590s Function passed variables array([0, 0, 3]) 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 590s Aliases for _cell.reciprocal_metric_tensor: [] 590s Executing function for _cell.reciprocal_metric_tensor: 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] 590s Aliases for _cell.reciprocal_vector_a: [] 590s Executing function for _cell.reciprocal_vector_a: 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] 590s Aliases for _cell.vector_b: [] 590s Executing function for _cell.vector_b: 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 590s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 590s Executing function for _cell.orthogonal_matrix: 590s _cell.length_a: is_value False provide_value True value '11.520(12)' 590s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 590s Multiply 11.52 and 0.9998942911478927 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 590s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 590s Executing function for _cell.reciprocal_angle_gamma: 590s _cell.angle_alpha: is_value False provide_value True value '90.00000' 590s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 590s Multiply 6.123233995736766e-17 and -0.014539825647274367 590s _cell.angle_gamma: is_value False provide_value True value '90.00000' 590s _cell.angle_alpha: is_value False provide_value True value '90.00000' 590s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 590s Multiply 1.0 and 0.9998942911478927 590s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 590s Multiply 11.518782234023725 and 1.0 590s _cell.length_a: is_value False provide_value True value '11.520(12)' 590s Multiply -1 and 11.52 590s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 590s Multiply -11.52 and 0.9998942911478927 590s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 590s Multiply -11.518782234023725 and -1.6081226496766364e-16 590s _cell.length_b: is_value False provide_value True value '11.210(11)' 590s _cell.angle_alpha: is_value False provide_value True value '90.00000' 590s Multiply 11.21 and 1.0 590s _cell.length_a: is_value False provide_value True value '11.520(12)' 590s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 590s Multiply 11.52 and -0.014539825647274367 590s _cell.length_b: is_value False provide_value True value '11.210(11)' 590s _cell.angle_alpha: is_value False provide_value True value '90.00000' 590s Multiply 11.21 and 6.123233995736766e-17 590s _cell.length_c: is_value False provide_value True value '4.920(5)' 590s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 590s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 590s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] 590s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 590s Executing function for _cell.vector_c: 590s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 590s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 590s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 590s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 590s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 590s _cell.volume: is_value False provide_value True value '635.3' 590s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 590s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 590s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 590s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] 590s Aliases for _cell.reciprocal_vector_b: [] 590s Executing function for _cell.reciprocal_vector_b: 590s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] 590s Aliases for _cell.vector_a: [] 590s Executing function for _cell.vector_a: 590s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 590s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 590s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 590s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 590s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 590s _cell.volume: is_value False provide_value True value '635.3' 590s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 590s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 590s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] 590s Aliases for _cell.reciprocal_vector_c: [] 590s Executing function for _cell.reciprocal_vector_c: 590s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 590s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 590s _cell.volume: is_value False provide_value True value '635.3' 590s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 590s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 590s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 590s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 590s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 590s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 590s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 590s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 590s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 590s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 590s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 590s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 590s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 590s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 590s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 590s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 590s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 590s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 590s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 590s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 590s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 590s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 590s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 590s Function passed variables array([0, 1, 1]) 590s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 590s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 590s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 590s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 590s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 590s Function passed variables array([1, 1, 1]) 590s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 590s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 590s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 590s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 590s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 590s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_l', '_refln.index_h', '_refln.hkl', '_refln.index_k', '_refln.f_meas'] 590s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 590s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 590s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 590s Function passed variables 0.3049091767668818 590s names in cat = {'_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.key', '_atom_type_scat.length_neutron', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.analytical_mass_percent', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3'} 590s names in cat -> ['_atom_type.symbol', '_atom_type_scat.source', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell'] 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 590s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 590s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 590s Derivation of _diffrn_radiation.probe failed, None returned 590s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 590s Derivation of _refln.form_factor_table failed, None returned 590s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 590s Derivation of _refln.f_complex failed, None returned 590s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 590s All recursive calls will set allow_defaults to True 590s Recursion watch: call stack: ['_refln.F_calc'] 590s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 590s Executing function for _refln.f_calc: 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 590s Aliases for _refln.f_complex: [] 590s Executing function for _refln.f_complex: 590s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 590s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 590s Executing function for _refln.form_factor_table: 590s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 590s Function passed variables 0.3049091767668818 590s names in cat = {'_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.key', '_atom_type_scat.length_neutron', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.analytical_mass_percent', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3'} 590s names in cat -> ['_atom_type.symbol', '_atom_type_scat.source', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell'] 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 590s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 590s Set _diffrn_radiation.probe to derived value 'x-ray' 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 590s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 590s Executing function for _atom_type_scat.cromer_mann_coeffs: 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] 590s Aliases for _atom_type_scat.cromer_mann_c: [] 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 590s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag'] 590s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 590s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 590s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] 590s Aliases for _atom_type_scat.cromer_mann_a1: [] 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 590s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag'] 590s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 590s Turning [0.2508, 0.2156, 0.003038] into string 590s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 590s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] 590s Aliases for _atom_type_scat.cromer_mann_b1: [] 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 590s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag'] 590s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 590s Turning [0.2508, 0.2156, 0.003038] into string 590s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 590s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 590s Aliases for _atom_type_scat.cromer_mann_a2: [] 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 590s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag'] 590s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 590s Turning [0.2508, 0.2156, 0.003038] into string 590s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 590s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] 590s Aliases for _atom_type_scat.cromer_mann_b2: [] 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 590s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag'] 590s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 590s Turning [2.2868, 1.02, 0.322912] into string 590s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 590s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] 590s Aliases for _atom_type_scat.cromer_mann_a3: [] 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 590s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag'] 590s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 590s Turning [2.2868, 1.02, 0.322912] into string 590s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 590s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] 590s Aliases for _atom_type_scat.cromer_mann_b3: [] 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 590s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3'] 590s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 590s Turning [2.2868, 1.02, 0.322912] into string 590s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 590s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] 590s Aliases for _atom_type_scat.cromer_mann_a4: [] 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 590s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3'] 590s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 590s Turning [2.2868, 1.02, 0.322912] into string 590s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 590s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] 590s Aliases for _atom_type_scat.cromer_mann_b4: [] 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 590s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3'] 590s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 590s Turning [2.2868, 1.02, 0.322912] into string 590s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 590s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 590s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 590s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 590s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 590s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b4'] 590s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 590s Turning [2.2868, 1.02, 0.322912] into string 590s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 590s Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 590s Multiply -1 and 13.2771 590s Multiply -13.2771 and 0.3049091767668818 590s Multiply -4.048309630851566 and 0.3049091767668818 590s Multiply 3.0485 and 0.2910189898159272 590s Multiply -1 and 5.7011 590s Multiply -5.7011 and 0.3049091767668818 590s Multiply -1.7383177076656697 and 0.3049091767668818 590s Multiply 2.2868 and 0.5885878879015392 590s Multiply -1 and 0.3239 590s Multiply -0.3239 and 0.3049091767668818 590s Multiply -0.09876008235479301 and 0.3049091767668818 590s Multiply 1.5463 and 0.9703360197013864 590s Multiply -1 and 32.9089 590s Multiply -32.9089 and 0.3049091767668818 590s Multiply -10.034225607303636 and 0.3049091767668818 590s Multiply 0.867 and 0.04690985632547547 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 590s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 590s Multiply -1 and 20.8439 590s Multiply -20.8439 and 0.3049091767668818 590s Multiply -6.355496389611208 and 0.3049091767668818 590s Multiply 2.31 and 0.14401336487207397 590s Multiply -1 and 10.2075 590s Multiply -10.2075 and 0.3049091767668818 590s Multiply -3.1123604218479457 and 0.3049091767668818 590s Multiply 1.02 and 0.3871328922666994 590s Multiply -1 and 0.5687 590s Multiply -0.5687 and 0.3049091767668818 590s Multiply -0.17340184882732568 and 0.3049091767668818 590s Multiply 1.5886 and 0.9485015883890924 590s Multiply -1 and 51.6512 590s Multiply -51.6512 and 0.3049091767668818 590s Multiply -15.748924871021565 and 0.3049091767668818 590s Multiply 0.865 and 0.008213372031351644 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 590s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 590s Multiply -1 and 10.5109 590s Multiply -10.5109 and 0.3049091767668818 590s Multiply -3.204869866079018 and 0.3049091767668818 590s Multiply 0.493002 and 0.3763656132000126 590s Multiply -1 and 26.1257 590s Multiply -26.1257 and 0.3049091767668818 590s Multiply -7.965965679458523 and 0.3049091767668818 590s Multiply 0.322912 and 0.08813407561264751 590s Multiply -1 and 3.14236 590s Multiply -3.14236 and 0.3049091767668818 590s Multiply -0.9581344007051786 and 0.3049091767668818 590s Multiply 0.140191 and 0.746661030437359 590s Multiply -1 and 57.7997 590s Multiply -57.7997 and 0.3049091767668818 590s Multiply -17.62365894437274 and 0.3049091767668818 590s Multiply 0.04081 and 0.004637335421289799 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s Function passed variables 0.11099266814183356 590s names in cat = {'_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.key', '_atom_type_scat.length_neutron', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.analytical_mass_percent', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3'} 590s names in cat -> ['_atom_type.symbol', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell'] 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 590s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 590s Multiply -1 and 13.2771 590s Multiply -13.2771 and 0.11099266814183356 590s Multiply -1.4736607541859386 and 0.11099266814183356 590s Multiply 3.0485 and 0.8491108472655889 590s Multiply -1 and 5.7011 590s Multiply -5.7011 and 0.11099266814183356 590s Multiply -0.6327803003434074 and 0.11099266814183356 590s Multiply 2.2868 and 0.9321756896230838 590s Multiply -1 and 0.3239 590s Multiply -0.3239 and 0.11099266814183356 590s Multiply -0.035950525211139894 and 0.11099266814183356 590s Multiply 1.5463 and 0.9960177057338953 590s Multiply -1 and 32.9089 590s Multiply -32.9089 and 0.11099266814183356 590s Multiply -3.652646616612787 and 0.11099266814183356 590s Multiply 0.867 and 0.6666987436723895 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 590s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 590s Multiply -1 and 20.8439 590s Multiply -20.8439 and 0.11099266814183356 590s Multiply -2.3135200754815646 and 0.11099266814183356 590s Multiply 2.31 and 0.7735354603668174 590s Multiply -1 and 10.2075 590s Multiply -10.2075 and 0.11099266814183356 590s Multiply -1.132957660057766 and 0.11099266814183356 590s Multiply 1.02 and 0.8818352837078964 590s Multiply -1 and 0.5687 590s Multiply -0.5687 and 0.11099266814183356 590s Multiply -0.06312153037226075 and 0.11099266814183356 590s Multiply 1.5886 and 0.9930184579202513 590s Multiply -1 and 51.6512 590s Multiply -51.6512 and 0.11099266814183356 590s Multiply -5.732904500727474 and 0.11099266814183356 590s Multiply 0.865 and 0.5292415332474728 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 590s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 590s Multiply -1 and 10.5109 590s Multiply -10.5109 and 0.11099266814183356 590s Multiply -1.1666328355719984 and 0.11099266814183356 590s Multiply 0.493002 and 0.8785454022227172 590s Multiply -1 and 26.1257 590s Multiply -26.1257 and 0.11099266814183356 590s Multiply -2.899761150073101 and 0.11099266814183356 590s Multiply 0.322912 and 0.7248052890535748 590s Multiply -1 and 3.14236 590s Multiply -3.14236 and 0.11099266814183356 590s Multiply -0.3487789206621721 and 0.11099266814183356 590s Multiply 0.140191 and 0.9620278265607721 590s Multiply -1 and 57.7997 590s Multiply -57.7997 and 0.11099266814183356 590s Multiply -6.415342920797538 and 0.11099266814183356 590s Multiply 0.04081 and 0.49063440175116685 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s Function passed variables 0.11971570659257973 590s names in cat = {'_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.key', '_atom_type_scat.length_neutron', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.analytical_mass_percent', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3'} 590s names in cat -> ['_atom_type.symbol', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell'] 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 590s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 590s Multiply -1 and 13.2771 590s Multiply -13.2771 and 0.11971570659257973 590s Multiply -1.5894774080003404 and 0.11971570659257973 590s Multiply 3.0485 and 0.8267231443789187 590s Multiply -1 and 5.7011 590s Multiply -5.7011 and 0.11971570659257973 590s Multiply -0.6825112148549564 and 0.11971570659257973 590s Multiply 2.2868 and 0.9215416430914565 590s Multiply -1 and 0.3239 590s Multiply -0.3239 and 0.11971570659257973 590s Multiply -0.038775917365336574 and 0.11971570659257973 590s Multiply 1.5463 and 0.9953686714839597 590s Multiply -1 and 32.9089 590s Multiply -32.9089 and 0.11971570659257973 590s Multiply -3.9397122166845473 and 0.11971570659257973 590s Multiply 0.867 and 0.6239747152965283 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 590s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 590s Multiply -1 and 20.8439 590s Multiply -20.8439 and 0.11971570659257973 590s Multiply -2.495342216645073 and 0.11971570659257973 590s Multiply 2.31 and 0.7417584286682923 590s Multiply -1 and 10.2075 590s Multiply -10.2075 and 0.11971570659257973 590s Multiply -1.2219980750437576 and 0.11971570659257973 590s Multiply 1.02 and 0.8639050923674326 590s Multiply -1 and 0.5687 590s Multiply -0.5687 and 0.11971570659257973 590s Multiply -0.06808232233920009 and 0.11971570659257973 590s Multiply 1.5886 and 0.9918826021322389 590s Multiply -1 and 51.6512 590s Multiply -51.6512 and 0.11971570659257973 590s Multiply -6.183459904354654 and 0.11971570659257973 590s Multiply 0.865 and 0.4769911834315143 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 590s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 590s Multiply -1 and 10.5109 590s Multiply -10.5109 and 0.11971570659257973 590s Multiply -1.258319820423946 and 0.11971570659257973 590s Multiply 0.493002 and 0.8601567435315477 590s Multiply -1 and 26.1257 590s Multiply -26.1257 and 0.11971570659257973 590s Multiply -3.12765663572576 and 0.11971570659257973 590s Multiply 0.322912 and 0.6876814038335245 590s Multiply -1 and 3.14236 590s Multiply -3.14236 and 0.11971570659257973 590s Multiply -0.3761898477682588 and 0.11971570659257973 590s Multiply 0.140191 and 0.9559632257698577 590s Multiply -1 and 57.7997 590s Multiply -57.7997 and 0.11971570659257973 590s Multiply -6.919531926339131 and 0.11971570659257973 590s Multiply 0.04081 and 0.43675772011205416 590s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_l', '_refln.index_h', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.f_meas'] 590s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 590s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 590s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 590s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505} 590s names in cat = {'_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.B_22', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.occupancy', '_atom_site.chemical_conn_number', '_atom_site.constraints', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su'} 590s names in cat -> ['_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.label', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_22'] 590s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 590s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 590s Executing function for _atom_site.site_symmetry_multiplicity: 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 590s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 590s Executing function for _atom_site.fract_xyz: 590s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 590s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 590s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 590s Function passed variables 0.5505 0.6374 0.1605 590s Function passed variables 0.4009 0.5162 0.229 590s Function passed variables 0.2501 0.5707 0.6014 590s Function passed variables 0.417 0.693 0.4954 590s Function passed variables 0.3145 0.6704 0.6425 590s Function passed variables 0.2789 0.7488 0.8378 590s Function passed variables 0.3417 0.8529 0.8859 590s Function passed variables 0.4445 0.8778 0.7425 590s Function passed variables 0.4797 0.7975 0.5487 590s Function passed variables 0.4549 0.6092 0.2873 590s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy'] 590s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 590s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 590s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 590s Function passed variables [0.5505, 0.6374, 0.1605] 590s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 590s names in cat -> ['_space_group_symop.operation_xyz'] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 590s Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 590s Aliases for _space_group_symop.r: [] 590s Executing function for _space_group_symop.r: 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 590s Aliases for _space_group_symop.seitz_matrix: [] 590s Executing function for _space_group_symop.seitz_matrix: 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 590s Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 590s Function passed variables '+x,+y,+z' 590s Multiply 1 and 1 590s Multiply 1 and 1 590s Multiply 1 and 1 590s Function passed variables '1/2-x,1/2+y,-z' 590s Multiply 1 and 1 590s Multiply -1 and 1 590s Multiply 1 and 1 590s Multiply 1 and 1 590s Multiply -1 and 1 590s Function passed variables '-x,-y,-z' 590s Multiply -1 and 1 590s Multiply -1 and 1 590s Multiply -1 and 1 590s Function passed variables '1/2+x,1/2-y,+z' 590s Multiply 1 and 1 590s Multiply 1 and 1 590s Multiply 1 and 1 590s Multiply -1 and 1 590s Multiply 1 and 1 590s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 590s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix']} 590s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 590s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 590s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 590s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 590s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 590s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r']} 590s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 590s Aliases for _space_group_symop.t: [] 590s Executing function for _space_group_symop.t: 590s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s Function passed variables array([[1., 0., 0., 0.], 590s [0., 1., 0., 0.], 590s [0., 0., 1., 0.], 590s [0., 0., 0., 1.]]) 590s Function passed variables array([[-1. , 0. , 0. , 0.5], 590s [ 0. , 1. , 0. , 0.5], 590s [ 0. , 0. , -1. , 0. ], 590s [ 0. , 0. , 0. , 1. ]]) 590s Function passed variables array([[-1., 0., 0., 0.], 590s [ 0., -1., 0., 0.], 590s [ 0., 0., -1., 0.], 590s [ 0., 0., 0., 1.]]) 590s Function passed variables array([[ 1. , 0. , 0. , 0.5], 590s [ 0. , -1. , 0. , 0.5], 590s [ 0. , 0. , 1. , 0. ], 590s [ 0. , 0. , 0. , 1. ]]) 590s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r'] 590s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 590s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., 1., 0.], 590s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[ 1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 590s Aliases for _space_group.multiplicity: [] 590s Executing function for _space_group.multiplicity: 590s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 590s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 590s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s Set _space_group.multiplicity to derived value 4 590s Function passed variables [0.4009, 0.5162, 0.229] 590s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 590s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 590s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[1., 0., 0.], 590s [0., 1., 0.], 590s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., 1., 0.], 590s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[ 1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group.multiplicity: is_value True provide_value True value 4 590s Function passed variables [0.2501, 0.5707, 0.6014] 590s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 590s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 590s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[1., 0., 0.], 590s [0., 1., 0.], 590s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., 1., 0.], 590s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[ 1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group.multiplicity: is_value True provide_value True value 4 590s Function passed variables [0.417, 0.693, 0.4954] 590s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 590s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 590s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[1., 0., 0.], 590s [0., 1., 0.], 590s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., 1., 0.], 590s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[ 1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group.multiplicity: is_value True provide_value True value 4 590s Function passed variables [0.3145, 0.6704, 0.6425] 590s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 590s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 590s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[1., 0., 0.], 590s [0., 1., 0.], 590s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., 1., 0.], 590s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[ 1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group.multiplicity: is_value True provide_value True value 4 590s Function passed variables [0.2789, 0.7488, 0.8378] 590s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 590s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 590s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[1., 0., 0.], 590s [0., 1., 0.], 590s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., 1., 0.], 590s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[ 1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group.multiplicity: is_value True provide_value True value 4 590s Function passed variables [0.3417, 0.8529, 0.8859] 590s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 590s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 590s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[1., 0., 0.], 590s [0., 1., 0.], 590s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., 1., 0.], 590s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[ 1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group.multiplicity: is_value True provide_value True value 4 590s Function passed variables [0.4445, 0.8778, 0.7425] 590s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 590s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 590s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[1., 0., 0.], 590s [0., 1., 0.], 590s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., 1., 0.], 590s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[ 1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group.multiplicity: is_value True provide_value True value 4 590s Function passed variables [0.4797, 0.7975, 0.5487] 590s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 590s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 590s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[1., 0., 0.], 590s [0., 1., 0.], 590s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., 1., 0.], 590s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[ 1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group.multiplicity: is_value True provide_value True value 4 590s Function passed variables [0.4549, 0.6092, 0.2873] 590s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 590s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 590s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[1., 0., 0.], 590s [0., 1., 0.], 590s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., 1., 0.], 590s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[-1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply array([[ 1., 0., 0.], 590s [ 0., -1., 0.], 590s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 590s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 590s _space_group.multiplicity: is_value True provide_value True value 4 590s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy'] 590s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 590s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 590s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 590s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 590s Multiply 4.0 and 1.0 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 590s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 590s Executing function for _atom_site.type_symbol: 590s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 590s Function passed variables 'o1' 590s Function passed variables 'o2' 590s Function passed variables 'o3' 590s Function passed variables 'c1' 590s Function passed variables 'c2' 590s Function passed variables 'c3' 590s Function passed variables 'c4' 590s Function passed variables 'c5' 590s Function passed variables 'c6' 590s Function passed variables 'c7' 590s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy'] 590s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 590s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 590s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 590s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 590s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 590s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 590s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 590s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 590s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 590s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 590s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 590s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 590s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 590s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 590s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 590s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 590s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 590s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 590s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 590s Executing function for _atom_type_scat.dispersion: 590s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 590s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 590s Function passed variables 0.047 0.032 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 590s Aliases for _reflns.apply_dispersion_to_fcalc: [] 590s **Tried pullbacks, obtained for reflns {} 590s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 590s Function passed variables 0.017 0.009 590s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 590s Function passed variables 0.0 0.0 590s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 590s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b4'] 590s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 590s Turning [2.2868, 1.02, 0.322912] into string 590s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 590s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 590s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 590s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 590s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 590s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 590s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 590s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 590s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 590s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 590s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 590s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 590s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 590s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 590s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 590s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 590s Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 590s Multiply 4.0 and (4.072055605205534+0.032j) 590s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 590s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 590s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 590s Multiply -1 and array([0, 0, 3]) 590s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 590s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 590s [0., 1., 0.], 590s [0., 0., 1.]]) 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 590s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 590s Executing function for _atom_site.tensor_beta: 590s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 590s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 590s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 590s Function passed variables 'o1' 'uani' 0.035 None 590s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 590s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 590s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 590s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 590s Aliases for _atom_site_aniso.matrix_u: [] 590s Executing function for _atom_site_aniso.matrix_u: 590s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 590s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 590s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 590s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 590s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 590s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 590s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 590s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 590s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 590s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 590s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 590s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 590s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 590s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 590s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 590s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 590s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.u_11', '_atom_site_aniso.u_12', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13', '_atom_site_aniso.label', '_atom_site_aniso.u_22'] 590s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 590s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 590s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 590s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 590s Aliases for _cell.convert_uij_to_betaij: [] 590s Executing function for _cell.convert_uij_to_betaij: 590s Multiply 1.4142 and 3.141592653589793 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 590s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 590s Executing function for _cell.reciprocal_length_a: 590s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 590s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 590s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 590s Executing function for _cell.reciprocal_length_b: 590s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 590s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 590s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 590s Executing function for _cell.reciprocal_length_c: 590s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 590s Set _cell.reciprocal_length_c to derived value 0.20327278451125455 590s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 590s [0. , 0.08920574, 0. ], 590s [0. , 0. , 0.20327278]]) 590s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 590s [0. , 0.39632687, 0. ], 590s [0. , 0. , 0.90310853]]) 590s Multiply matrix([[0.3857026 , 0. , 0. ], 590s [0. , 0.39632687, 0. ], 590s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 590s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 590s [-0.00317061, 0.01307879, -0.00277429], 590s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 590s [0. , 0.39632687, 0. ], 590s [0. , 0. , 0.90310853]]) 590s Function passed variables 'o2' 'uiso' 0.033 None 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 590s Aliases for _cell.convert_uiso_to_uij: [] 590s Executing function for _cell.convert_uiso_to_uij: 590s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 590s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 590s Executing function for _cell.reciprocal_angle_beta: 590s _cell.angle_alpha: is_value False provide_value True value '90.00000' 590s _cell.angle_gamma: is_value False provide_value True value '90.00000' 590s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 590s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 590s _cell.angle_alpha: is_value False provide_value True value '90.00000' 590s _cell.angle_gamma: is_value False provide_value True value '90.00000' 590s Multiply 1.0 and 1.0 590s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 590s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 590s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 590s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 590s Executing function for _cell.reciprocal_angle_alpha: 590s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 590s _cell.angle_gamma: is_value False provide_value True value '90.00000' 590s Multiply -0.014539825647274367 and 6.123233995736766e-17 590s _cell.angle_alpha: is_value False provide_value True value '90.00000' 590s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 590s _cell.angle_gamma: is_value False provide_value True value '90.00000' 590s Multiply 0.9998942911478927 and 1.0 590s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 590s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 590s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 590s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 590s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 590s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 590s Multiply array([[0.3857026 , 0. , 0. ], 590s [0. , 0.39632687, 0. ], 590s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 590s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 590s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 590s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 590s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 590s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 590s [0. , 0.39632687, 0. ], 590s [0. , 0. , 0.90310853]]) 590s Function passed variables 'o3' 'uani' 0.043 None 590s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 590s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 590s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 590s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 590s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 590s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 590s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 590s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 590s Multiply array([[0.3857026 , 0. , 0. ], 590s [0. , 0.39632687, 0. ], 590s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 590s [-0.003, 0.033, -0.007], 590s [ 0.018, -0.007, 0.064]]) 590s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 590s [-0.00118898, 0.01307879, -0.00277429], 590s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 590s [0. , 0.39632687, 0. ], 590s [0. , 0. , 0.90310853]]) 590s Function passed variables 'c1' 'uani' 0.029 None 591s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 591s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 591s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 591s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 591s Multiply array([[0.3857026 , 0. , 0. ], 591s [0. , 0.39632687, 0. ], 591s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 591s [ 0. , 0.036, -0.004], 591s [ 0.005, -0.004, 0.023]]) 591s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 591s [ 0. , 0.01426777, -0.00158531], 591s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 591s [0. , 0.39632687, 0. ], 591s [0. , 0. , 0.90310853]]) 591s Function passed variables 'c2' 'uani' 0.031 None 591s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 591s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 591s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 591s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 591s Multiply array([[0.3857026 , 0. , 0. ], 591s [0. , 0.39632687, 0. ], 591s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 591s [ 0.003, 0.032, -0.007], 591s [ 0.003, -0.007, 0.035]]) 591s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 591s [ 0.00118898, 0.01268246, -0.00277429], 591s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 591s [0. , 0.39632687, 0. ], 591s [0. , 0. , 0.90310853]]) 591s Function passed variables 'c3' 'uani' 0.04 None 591s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 591s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 591s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 591s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 591s Multiply array([[0.3857026 , 0. , 0. ], 591s [0. , 0.39632687, 0. ], 591s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 591s [ 0.011, 0.041, -0.01 ], 591s [ 0.003, -0.01 , 0.035]]) 591s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 591s [ 0.0043596 , 0.0162494 , -0.00396327], 591s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 591s [0. , 0.39632687, 0. ], 591s [0. , 0. , 0.90310853]]) 591s Function passed variables 'c4' 'uani' 0.045 None 591s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 591s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 591s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 591s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 591s Multiply array([[0.3857026 , 0. , 0. ], 591s [0. , 0.39632687, 0. ], 591s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 591s [ 0.014, 0.034, -0.01 ], 591s [-0.006, -0.01 , 0.045]]) 591s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 591s [ 0.00554858, 0.01347511, -0.00396327], 591s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 591s [0. , 0.39632687, 0. ], 591s [0. , 0. , 0.90310853]]) 591s Function passed variables 'c5' 'uani' 0.045 None 591s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 591s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 591s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 591s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 591s Multiply array([[0.3857026 , 0. , 0. ], 591s [0. , 0.39632687, 0. ], 591s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 591s [ 0.011, 0.042, -0.01 ], 591s [-0.002, -0.01 , 0.035]]) 591s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 591s [ 0.0043596 , 0.01664573, -0.00396327], 591s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 591s [0. , 0.39632687, 0. ], 591s [0. , 0. , 0.90310853]]) 591s Function passed variables 'c6' 'uani' 0.038 None 591s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 591s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 591s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 591s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 591s Multiply array([[0.3857026 , 0. , 0. ], 591s [0. , 0.39632687, 0. ], 591s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 591s [ 0.003, 0.026, -0.005], 591s [-0.002, -0.005, 0.044]]) 591s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 591s [ 0.00118898, 0.0103045 , -0.00198163], 591s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 591s [0. , 0.39632687, 0. ], 591s [0. , 0. , 0.90310853]]) 591s Function passed variables 'c7' 'uani' 0.029 None 591s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 591s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 591s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 591s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 591s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 591s Multiply array([[0.3857026 , 0. , 0. ], 591s [0. , 0.39632687, 0. ], 591s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 591s [ 0.005, 0.028, -0.002], 591s [ 0.006, -0.002, 0.031]]) 591s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 591s [ 0.00198163, 0.01109715, -0.00079265], 591s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 591s [0. , 0.39632687, 0. ], 591s [0. , 0. , 0.90310853]]) 591s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy'] 591s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 591s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 591s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 591s Aliases for _space_group_symop.rt: [] 591s Executing function for _space_group_symop.rt: 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Function passed variables array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Function passed variables array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Function passed variables array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Function passed variables array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'] 591s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 591s Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] 591s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 591s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 591s Multiply 6.283185307179586 and 0.48150000000000004 591s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 591s [-0.00122291, 0.00518347, -0.00250548], 591s [ 0.00592163, -0.00250548, 0.03507102]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 591s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 591s Multiply 6.283185307179586 and -0.48150000000000004 591s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 591s [-0.00122291, 0.00518347, -0.00250548], 591s [ 0.00592163, -0.00250548, 0.03507102]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 591s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 591s Multiply 6.283185307179586 and -0.48150000000000004 591s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 591s [-0.00122291, 0.00518347, -0.00250548], 591s [ 0.00592163, -0.00250548, 0.03507102]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 591s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 591s Multiply 6.283185307179586 and 0.48150000000000004 591s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 591s Multiply 4.0 and (4.072055605205534+0.032j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 591s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 591s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 591s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 591s Multiply 6.283185307179586 and 0.687 591s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 591s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 591s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 591s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 591s Multiply 6.283185307179586 and -0.687 591s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 591s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 591s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 591s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 591s Multiply 6.283185307179586 and -0.687 591s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 591s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 591s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 591s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 591s Multiply 6.283185307179586 and 0.687 591s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 591s Multiply 4.0 and (4.072055605205534+0.032j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 591s [-0.00045859, 0.00518347, -0.00250548], 591s [ 0.00626996, -0.00250548, 0.05219872]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 591s Multiply (16.288222420822137+0.128j) and 0.625134479785285 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 591s Multiply 6.283185307179586 and 1.8042000000000002 591s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 591s [-0.00045859, 0.00518347, -0.00250548], 591s [ 0.00626996, -0.00250548, 0.05219872]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 591s Multiply (16.288222420822137+0.128j) and 0.625134479785285 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 591s Multiply 6.283185307179586 and -1.8042000000000002 591s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 591s [-0.00045859, 0.00518347, -0.00250548], 591s [ 0.00626996, -0.00250548, 0.05219872]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 591s Multiply (16.288222420822137+0.128j) and 0.625134479785285 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 591s Multiply 6.283185307179586 and -1.8042000000000002 591s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 591s [-0.00045859, 0.00518347, -0.00250548], 591s [ 0.00626996, -0.00250548, 0.05219872]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 591s Multiply (16.288222420822137+0.128j) and 0.625134479785285 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 591s Multiply 6.283185307179586 and 1.8042000000000002 591s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (2.4740406130885555+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 591s [ 0. , 0.0056547 , -0.0014317 ], 591s [ 0.00174166, -0.0014317 , 0.01875892]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 591s Multiply 6.283185307179586 and 1.4862 591s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 591s [ 0. , 0.0056547 , -0.0014317 ], 591s [ 0.00174166, -0.0014317 , 0.01875892]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 591s Multiply 6.283185307179586 and -1.4862 591s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 591s [ 0. , 0.0056547 , -0.0014317 ], 591s [ 0.00174166, -0.0014317 , 0.01875892]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 591s Multiply 6.283185307179586 and -1.4862 591s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 591s [ 0. , 0.0056547 , -0.0014317 ], 591s [ 0.00174166, -0.0014317 , 0.01875892]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 591s Multiply 6.283185307179586 and 1.4862 591s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (2.4740406130885555+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 591s [ 0.00045859, 0.0050264 , -0.00250548], 591s [ 0.00104499, -0.00250548, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 591s Multiply 6.283185307179586 and 1.9274999999999998 591s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 591s [ 0.00045859, 0.0050264 , -0.00250548], 591s [ 0.00104499, -0.00250548, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 591s Multiply 6.283185307179586 and -1.9274999999999998 591s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 591s [ 0.00045859, 0.0050264 , -0.00250548], 591s [ 0.00104499, -0.00250548, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 591s Multiply 6.283185307179586 and -1.9274999999999998 591s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 591s [ 0.00045859, 0.0050264 , -0.00250548], 591s [ 0.00104499, -0.00250548, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 591s Multiply 6.283185307179586 and 1.9274999999999998 591s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (2.4740406130885555+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 591s [ 0.00168151, 0.00644007, -0.00357926], 591s [ 0.00104499, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 591s Multiply 6.283185307179586 and 2.5134 591s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 591s [ 0.00168151, 0.00644007, -0.00357926], 591s [ 0.00104499, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 591s Multiply 6.283185307179586 and -2.5134 591s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 591s [ 0.00168151, 0.00644007, -0.00357926], 591s [ 0.00104499, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 591s Multiply 6.283185307179586 and -2.5134 591s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 591s [ 0.00168151, 0.00644007, -0.00357926], 591s [ 0.00104499, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 591s Multiply 6.283185307179586 and 2.5134 591s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (2.4740406130885555+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 591s [ 0.0021401 , 0.00534055, -0.00357926], 591s [-0.00208999, -0.00357926, 0.03670223]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 591s Multiply 6.283185307179586 and 2.6577 591s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 591s [ 0.0021401 , 0.00534055, -0.00357926], 591s [-0.00208999, -0.00357926, 0.03670223]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 591s Multiply 6.283185307179586 and -2.6577 591s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 591s [ 0.0021401 , 0.00534055, -0.00357926], 591s [-0.00208999, -0.00357926, 0.03670223]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 591s Multiply 6.283185307179586 and -2.6577 591s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 591s [ 0.0021401 , 0.00534055, -0.00357926], 591s [-0.00208999, -0.00357926, 0.03670223]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 591s Multiply 6.283185307179586 and 2.6577 591s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (2.4740406130885555+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 591s [ 0.00168151, 0.00659715, -0.00357926], 591s [-0.00069666, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 591s Multiply 6.283185307179586 and 2.2275 591s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 591s [ 0.00168151, 0.00659715, -0.00357926], 591s [-0.00069666, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 591s Multiply 6.283185307179586 and -2.2275 591s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 591s [ 0.00168151, 0.00659715, -0.00357926], 591s [-0.00069666, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 591s Multiply 6.283185307179586 and -2.2275 591s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 591s [ 0.00168151, 0.00659715, -0.00357926], 591s [-0.00069666, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 591s Multiply 6.283185307179586 and 2.2275 591s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (2.4740406130885555+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 591s [ 0.00045859, 0.00408395, -0.00178963], 591s [-0.00069666, -0.00178963, 0.03588662]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 591s Multiply 6.283185307179586 and 1.6461 591s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 591s [ 0.00045859, 0.00408395, -0.00178963], 591s [-0.00069666, -0.00178963, 0.03588662]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 591s Multiply 6.283185307179586 and -1.6461 591s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 591s [ 0.00045859, 0.00408395, -0.00178963], 591s [-0.00069666, -0.00178963, 0.03588662]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 591s Multiply 6.283185307179586 and -1.6461 591s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 591s [ 0.00045859, 0.00408395, -0.00178963], 591s [-0.00069666, -0.00178963, 0.03588662]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 591s Multiply 6.283185307179586 and 1.6461 591s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (2.4740406130885555+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 591s [ 0.00076432, 0.0043981 , -0.00071585], 591s [ 0.00208999, -0.00071585, 0.02528376]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 591s Multiply 6.283185307179586 and 0.8619 591s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 591s [ 0.00076432, 0.0043981 , -0.00071585], 591s [ 0.00208999, -0.00071585, 0.02528376]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 591s Multiply 6.283185307179586 and -0.8619 591s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 591s [ 0.00076432, 0.0043981 , -0.00071585], 591s [ 0.00208999, -0.00071585, 0.02528376]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 591s Multiply 6.283185307179586 and -0.8619 591s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 591s Multiply -1 and array([0, 0, 3]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 591s [ 0.00076432, 0.0043981 , -0.00071585], 591s [ 0.00208999, -0.00071585, 0.02528376]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 591s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 591s Multiply 6.283185307179586 and 0.8619 591s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 591s _space_group.multiplicity: is_value True provide_value True value 4 591s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 591s names in cat = {'_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.B_22', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.occupancy', '_atom_site.chemical_conn_number', '_atom_site.constraints', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su'} 591s names in cat -> ['_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.label', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_22'] 591s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 591s Multiply 4.0 and (7.136183774059499+0.032j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 591s [-0.00122291, 0.00518347, -0.00250548], 591s [ 0.00592163, -0.00250548, 0.03507102]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 591s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 591s Multiply 6.283185307179586 and 0.7978999999999999 591s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 591s [-0.00122291, 0.00518347, -0.00250548], 591s [ 0.00592163, -0.00250548, 0.03507102]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 591s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 591s Multiply 6.283185307179586 and 0.9769 591s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 591s [-0.00122291, 0.00518347, -0.00250548], 591s [ 0.00592163, -0.00250548, 0.03507102]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 591s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 591s Multiply 6.283185307179586 and -0.7978999999999999 591s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 591s [-0.00122291, 0.00518347, -0.00250548], 591s [ 0.00592163, -0.00250548, 0.03507102]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 591s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 591s Multiply 6.283185307179586 and 0.023100000000000037 591s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 591s Multiply 4.0 and (7.136183774059499+0.032j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 591s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 591s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 591s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 591s Multiply 6.283185307179586 and 0.7452 591s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 591s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 591s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 591s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 591s Multiply 6.283185307179586 and 0.7872 591s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 591s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 591s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 591s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 591s Multiply 6.283185307179586 and -0.7452 591s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 591s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 591s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 591s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 591s Multiply 6.283185307179586 and 0.21280000000000002 591s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 591s Multiply 4.0 and (7.136183774059499+0.032j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 591s [-0.00045859, 0.00518347, -0.00250548], 591s [ 0.00626996, -0.00250548, 0.05219872]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 591s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 591s Multiply 6.283185307179586 and 1.1721 591s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 591s [-0.00045859, 0.00518347, -0.00250548], 591s [ 0.00626996, -0.00250548, 0.05219872]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 591s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 591s Multiply 6.283185307179586 and 0.46929999999999994 591s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 591s [-0.00045859, 0.00518347, -0.00250548], 591s [ 0.00626996, -0.00250548, 0.05219872]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 591s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 591s Multiply 6.283185307179586 and -1.1721 591s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 591s [-0.00045859, 0.00518347, -0.00250548], 591s [ 0.00626996, -0.00250548, 0.05219872]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 591s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 591s Multiply 6.283185307179586 and 0.5307000000000001 591s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (4.954241951340578+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 591s [ 0. , 0.0056547 , -0.0014317 ], 591s [ 0.00174166, -0.0014317 , 0.01875892]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 591s Multiply 6.283185307179586 and 1.1884 591s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 591s [ 0. , 0.0056547 , -0.0014317 ], 591s [ 0.00174166, -0.0014317 , 0.01875892]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 591s Multiply 6.283185307179586 and 0.6976 591s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 591s [ 0. , 0.0056547 , -0.0014317 ], 591s [ 0.00174166, -0.0014317 , 0.01875892]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 591s Multiply 6.283185307179586 and -1.1884 591s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 591s [ 0. , 0.0056547 , -0.0014317 ], 591s [ 0.00174166, -0.0014317 , 0.01875892]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 591s Multiply 6.283185307179586 and 0.30240000000000006 591s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (4.954241951340578+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 591s [ 0.00045859, 0.0050264 , -0.00250548], 591s [ 0.00104499, -0.00250548, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 591s Multiply 6.283185307179586 and 1.3129 591s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 591s [ 0.00045859, 0.0050264 , -0.00250548], 591s [ 0.00104499, -0.00250548, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 591s Multiply 6.283185307179586 and 0.5278999999999999 591s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 591s [ 0.00045859, 0.0050264 , -0.00250548], 591s [ 0.00104499, -0.00250548, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 591s Multiply 6.283185307179586 and -1.3129 591s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 591s [ 0.00045859, 0.0050264 , -0.00250548], 591s [ 0.00104499, -0.00250548, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 591s Multiply 6.283185307179586 and 0.47209999999999996 591s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (4.954241951340578+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 591s [ 0.00168151, 0.00644007, -0.00357926], 591s [ 0.00104499, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 591s Multiply 6.283185307179586 and 1.5866 591s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 591s [ 0.00168151, 0.00644007, -0.00357926], 591s [ 0.00104499, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.958730971732089 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 591s Multiply 6.283185307179586 and 0.41100000000000014 591s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 591s [ 0.00168151, 0.00644007, -0.00357926], 591s [ 0.00104499, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 591s Multiply 6.283185307179586 and -1.5866 591s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 591s [ 0.00168151, 0.00644007, -0.00357926], 591s [ 0.00104499, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.958730971732089 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 591s Multiply 6.283185307179586 and 0.589 591s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (4.954241951340578+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 591s [ 0.0021401 , 0.00534055, -0.00357926], 591s [-0.00208999, -0.00357926, 0.03670223]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 591s Multiply 6.283185307179586 and 1.7388 591s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 591s [ 0.0021401 , 0.00534055, -0.00357926], 591s [-0.00208999, -0.00357926, 0.03670223]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 591s Multiply 6.283185307179586 and 0.46699999999999997 591s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 591s [ 0.0021401 , 0.00534055, -0.00357926], 591s [-0.00208999, -0.00357926, 0.03670223]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 591s Multiply 6.283185307179586 and -1.7388 591s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 591s [ 0.0021401 , 0.00534055, -0.00357926], 591s [-0.00208999, -0.00357926, 0.03670223]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 591s Multiply 6.283185307179586 and 0.533 591s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (4.954241951340578+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 591s [ 0.00168151, 0.00659715, -0.00357926], 591s [-0.00069666, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.972403145927135 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 591s Multiply 6.283185307179586 and 1.6203 591s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 591s [ 0.00168151, 0.00659715, -0.00357926], 591s [-0.00069666, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 591s Multiply 6.283185307179586 and 0.6353000000000001 591s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 591s [ 0.00168151, 0.00659715, -0.00357926], 591s [-0.00069666, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.972403145927135 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 591s Multiply 6.283185307179586 and -1.6203 591s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 591s [ 0.00168151, 0.00659715, -0.00357926], 591s [-0.00069666, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 591s Multiply 6.283185307179586 and 0.3647 591s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (4.954241951340578+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 591s [ 0.00045859, 0.00408395, -0.00178963], 591s [-0.00069666, -0.00178963, 0.03588662]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 591s Multiply 6.283185307179586 and 1.3462 591s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 591s [ 0.00045859, 0.00408395, -0.00178963], 591s [-0.00069666, -0.00178963, 0.03588662]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 591s Multiply 6.283185307179586 and 0.7487999999999999 591s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 591s [ 0.00045859, 0.00408395, -0.00178963], 591s [-0.00069666, -0.00178963, 0.03588662]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 591s Multiply 6.283185307179586 and -1.3462 591s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 591s [ 0.00045859, 0.00408395, -0.00178963], 591s [-0.00069666, -0.00178963, 0.03588662]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 591s Multiply 6.283185307179586 and 0.2512 591s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (4.954241951340578+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 591s [ 0.00076432, 0.0043981 , -0.00071585], 591s [ 0.00208999, -0.00071585, 0.02528376]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 591s Multiply 6.283185307179586 and 0.8965 591s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 591s [ 0.00076432, 0.0043981 , -0.00071585], 591s [ 0.00208999, -0.00071585, 0.02528376]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 591s Multiply 6.283185307179586 and 0.8219 591s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 591s [ 0.00076432, 0.0043981 , -0.00071585], 591s [ 0.00208999, -0.00071585, 0.02528376]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 591s Multiply 6.283185307179586 and -0.8965 591s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 591s Multiply -1 and array([0, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 591s [ 0.00076432, 0.0043981 , -0.00071585], 591s [ 0.00208999, -0.00071585, 0.02528376]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 591s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 591s Multiply 6.283185307179586 and 0.17810000000000004 591s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 591s _space_group.multiplicity: is_value True provide_value True value 4 591s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 591s names in cat = {'_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.B_22', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.occupancy', '_atom_site.chemical_conn_number', '_atom_site.constraints', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su'} 591s names in cat -> ['_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.label', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_22'] 591s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 591s Multiply 4.0 and (7.0055715899384134+0.032j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 591s [-0.00122291, 0.00518347, -0.00250548], 591s [ 0.00592163, -0.00250548, 0.03507102]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 591s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 591s Multiply 6.283185307179586 and 1.3484 591s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 591s [-0.00122291, 0.00518347, -0.00250548], 591s [ 0.00592163, -0.00250548, 0.03507102]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 591s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 591s Multiply 6.283185307179586 and 0.9264 591s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 591s [-0.00122291, 0.00518347, -0.00250548], 591s [ 0.00592163, -0.00250548, 0.03507102]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 591s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 591s Multiply 6.283185307179586 and -1.3484 591s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 591s [-0.00122291, 0.00518347, -0.00250548], 591s [ 0.00592163, -0.00250548, 0.03507102]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 591s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 591s Multiply 6.283185307179586 and 1.0736 591s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 591s Multiply 4.0 and (7.0055715899384134+0.032j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 591s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 591s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 591s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 591s Multiply 6.283185307179586 and 1.1461000000000001 591s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 591s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 591s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 591s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 591s Multiply 6.283185307179586 and 0.8863 591s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 591s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 591s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 591s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 591s Multiply 6.283185307179586 and -1.1461000000000001 591s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 591s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 591s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 591s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 591s Multiply 6.283185307179586 and 1.1137000000000001 591s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 591s Multiply 4.0 and (7.0055715899384134+0.032j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 591s [-0.00045859, 0.00518347, -0.00250548], 591s [ 0.00626996, -0.00250548, 0.05219872]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 591s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 591s Multiply 6.283185307179586 and 1.4222000000000001 591s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 591s [-0.00045859, 0.00518347, -0.00250548], 591s [ 0.00626996, -0.00250548, 0.05219872]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 591s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 591s Multiply 6.283185307179586 and 0.7192 591s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 591s [-0.00045859, 0.00518347, -0.00250548], 591s [ 0.00626996, -0.00250548, 0.05219872]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 591s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 591s Multiply 6.283185307179586 and -1.4222000000000001 591s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 591s [-0.00045859, 0.00518347, -0.00250548], 591s [ 0.00626996, -0.00250548, 0.05219872]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 591s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 591s Multiply 6.283185307179586 and 1.2808000000000002 591s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (4.815547239854071+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 591s [ 0. , 0.0056547 , -0.0014317 ], 591s [ 0.00174166, -0.0014317 , 0.01875892]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 591s Multiply 6.283185307179586 and 1.6054 591s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 591s [ 0. , 0.0056547 , -0.0014317 ], 591s [ 0.00174166, -0.0014317 , 0.01875892]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.965677067624235 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 591s Multiply 6.283185307179586 and 0.7806 591s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 591s [ 0. , 0.0056547 , -0.0014317 ], 591s [ 0.00174166, -0.0014317 , 0.01875892]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 591s Multiply 6.283185307179586 and -1.6054 591s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 591s [ 0. , 0.0056547 , -0.0014317 ], 591s [ 0.00174166, -0.0014317 , 0.01875892]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.965677067624235 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 591s Multiply 6.283185307179586 and 1.2194 591s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (4.815547239854071+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 591s [ 0.00045859, 0.0050264 , -0.00250548], 591s [ 0.00104499, -0.00250548, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 591s Multiply 6.283185307179586 and 1.6274 591s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 591s [ 0.00045859, 0.0050264 , -0.00250548], 591s [ 0.00104499, -0.00250548, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 591s Multiply 6.283185307179586 and 0.7133999999999999 591s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 591s [ 0.00045859, 0.0050264 , -0.00250548], 591s [ 0.00104499, -0.00250548, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 591s Multiply 6.283185307179586 and -1.6274 591s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 591s [ 0.00045859, 0.0050264 , -0.00250548], 591s [ 0.00104499, -0.00250548, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 591s Multiply 6.283185307179586 and 1.2866 591s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (4.815547239854071+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 591s [ 0.00168151, 0.00644007, -0.00357926], 591s [ 0.00104499, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 591s Multiply 6.283185307179586 and 1.8655 591s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 591s [ 0.00168151, 0.00644007, -0.00357926], 591s [ 0.00104499, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 591s Multiply 6.283185307179586 and 0.6321000000000002 591s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 591s [ 0.00168151, 0.00644007, -0.00357926], 591s [ 0.00104499, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 591s Multiply 6.283185307179586 and -1.8655 591s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 591s [ 0.00168151, 0.00644007, -0.00357926], 591s [ 0.00104499, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 591s Multiply 6.283185307179586 and 1.3679 591s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (4.815547239854071+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 591s [ 0.0021401 , 0.00534055, -0.00357926], 591s [-0.00208999, -0.00357926, 0.03670223]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 591s Multiply 6.283185307179586 and 2.0805 591s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 591s [ 0.0021401 , 0.00534055, -0.00357926], 591s [-0.00208999, -0.00357926, 0.03670223]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 591s Multiply 6.283185307179586 and 0.6253000000000001 591s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 591s [ 0.0021401 , 0.00534055, -0.00357926], 591s [-0.00208999, -0.00357926, 0.03670223]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 591s Multiply 6.283185307179586 and -2.0805 591s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 591s [ 0.0021401 , 0.00534055, -0.00357926], 591s [-0.00208999, -0.00357926, 0.03670223]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 591s Multiply 6.283185307179586 and 1.3747 591s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (4.815547239854071+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 591s [ 0.00168151, 0.00659715, -0.00357926], 591s [-0.00069666, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 591s Multiply 6.283185307179586 and 2.0648 591s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 591s [ 0.00168151, 0.00659715, -0.00357926], 591s [-0.00069666, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 591s Multiply 6.283185307179586 and 0.6908 591s Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 591s [ 0.00168151, 0.00659715, -0.00357926], 591s [-0.00069666, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 591s Multiply 6.283185307179586 and -2.0648 591s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 591s [ 0.00168151, 0.00659715, -0.00357926], 591s [-0.00069666, -0.00357926, 0.02854618]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 591s Multiply 6.283185307179586 and 1.3092000000000001 591s Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (4.815547239854071+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 591s [ 0.00045859, 0.00408395, -0.00178963], 591s [-0.00069666, -0.00178963, 0.03588662]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 591s Multiply 6.283185307179586 and 1.8259 591s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 591s [ 0.00045859, 0.00408395, -0.00178963], 591s [-0.00069666, -0.00178963, 0.03588662]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 591s Multiply 6.283185307179586 and 0.7690999999999999 591s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 591s [ 0.00045859, 0.00408395, -0.00178963], 591s [-0.00069666, -0.00178963, 0.03588662]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 591s Multiply 6.283185307179586 and -1.8259 591s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 591s [ 0.00045859, 0.00408395, -0.00178963], 591s [-0.00069666, -0.00178963, 0.03588662]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 591s Multiply 6.283185307179586 and 1.2309 591s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 591s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 591s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 591s Multiply 4.0 and 1.0 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 591s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 591s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 591s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 591s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 591s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 591s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 591s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 591s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 591s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 591s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 591s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 591s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 591s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 591s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 591s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 591s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 591s Multiply 4.0 and (4.815547239854071+0.009j) 591s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 591s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 591s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 591s [ 0.00076432, 0.0043981 , -0.00071585], 591s [ 0.00208999, -0.00071585, 0.02528376]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) 591s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[1., 0., 0.], 591s [0., 1., 0.], 591s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 591s Multiply 6.283185307179586 and 1.3514 591s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 591s [ 0.00076432, 0.0043981 , -0.00071585], 591s [ 0.00208999, -0.00071585, 0.02528376]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., 1., 0.], 591s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 591s Multiply 6.283185307179586 and 0.8669999999999999 591s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 591s [ 0.00076432, 0.0043981 , -0.00071585], 591s [ 0.00208999, -0.00071585, 0.02528376]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) 591s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 591s Multiply array([[-1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 591s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 591s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 591s Multiply 6.283185307179586 and -1.3514 591s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 591s Multiply -1 and array([1, 1, 1]) 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 591s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 591s [ 0.00076432, 0.0043981 , -0.00071585], 591s [ 0.00208999, -0.00071585, 0.02528376]]) 591s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 591s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 591s [ 0., -1., 0.], 591s [ 0., 0., 1.]]) 591s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 591s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 591s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 595s ._atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 595s Multiply array([[ 1., 0., 0.], 595s [ 0., -1., 0.], 595s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 595s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 595s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 595s Multiply 6.283185307179586 and 1.133 595s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 595s _space_group.multiplicity: is_value True provide_value True value 4 595s Adding _refln.f_complex, found pre-existing names: ['_refln.index_l', '_refln.index_h', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.f_meas', '_refln.form_factor_table'] 595s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 595s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 595s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 595s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 595s Function passed variables (-24.483011935688957-0.14531513873147306j) 595s Function passed variables (-32.10013070476692-0.022105624142555236j) 595s Function passed variables (6.968572973478574+0.03567944175180271j) 595s Adding _refln.f_calc, found pre-existing names: ['_refln.index_l', '_refln.index_h', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.f_complex', '_refln.index_k', '_refln.f_meas', '_refln.form_factor_table'] 595s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 595s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 595s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 595s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 595s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 595s CIF_CORE3.0.06 is a DDLm dictionary 595s Import mode All applied to following frames 596s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 596s TEMPL_ATTR1.4.08 is a DDLm dictionary 596s Import mode All applied to following frames 596s [] 596s Loopable cats:[] 596s Expansion list:{} 596s Expansion cat/obj values: {} 596s Keys for categories{} 596s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 596s COM_VAL1.4.05 is a DDLm dictionary 596s Import mode All applied to following frames 596s [] 596s Loopable cats:[] 596s Expansion list:{} 596s Expansion cat/obj values: {} 596s Keys for categories{} 596s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 596s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 596s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 597s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 597s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 597s Doing full dictionary initialisation 597s Target id: _exptl_crystal_face.hkl 597s Found explicit loop category alias: f for exptl_crystal_face 597s Target id: _space_group_symop.seitz_matrix 597s Target id: _geom_bond.distance 597s Found explicit loop category alias: b for geom_bond 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_site 597s Target id: atom_type 597s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 597s typelist = list() 597s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 597s print('names in cat = %s' % repr(__pyallitems)) 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('names in cat -> %s' % repr(__pycitems)) 597s if len(__pycitems)==0: 597s __pydummy = ciffile['_atom_site.label'] 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('After category creation, names in cat ->' + repr(__pycitems)) 597s 597s __loop_range1 = range(len(ciffile[__pycitems[0]])) 597s for __pi1 in __loop_range1: 597s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 597s if type not in typelist: 597s typelist = drel_runtime.aug_append(typelist,type) 597s 597s 597s 597s for type in copy(typelist): 597s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 597s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 597s 597s 597s 597s Target id: _atom_sites_fract_transform.vector 597s Found explicit loop category alias: t for atom_sites_fract_transform 597s Target id: _display_colour.rgb 597s Found explicit loop category alias: c for display_colour 597s Target id: _diffrn_reflns.limit_max 597s Found explicit loop category alias: t for diffrn_reflns 597s Target id: _geom_hbond.distance_da 597s Found explicit loop category alias: g for geom_hbond 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_site 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_site 597s Target id: _reflns.limit_max 597s Found explicit loop category alias: t for reflns 597s Target id: _atom_site_aniso.matrix_b 597s Found explicit loop category alias: a for atom_site_aniso 597s Target id: _refln.intensity_calc 597s Target id: _refln.f_squared_meas_su 597s Target id: _atom_type.number_in_cell 597s Found explicit loop category alias: t for atom_type 597s Target id: _space_group_symop.rt 597s Target id: _space_group_symop.r 597s Target id: _cell.volume 597s Found explicit loop category alias: c for cell 597s Target id: _exptl_crystal.colour 597s Target id: _space_group.multiplicity 597s Target id: geom_torsion 597s Syntax error at position 1410, line 43596 token =, value = 597s Surrounding text: .atom_site_label_1 = m1.label 597s .atom_site_label_2 *= m2.label 597s .atom_site_label_3 = m3.label 597s 597s Syntax error in method for geom_torsion; leaving as is 597s ("", 'SyntaxError()') 597s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 597s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 597s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 597s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 597s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 597s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 597s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 597s tok = call_errorfunc(self.errorfunc, errtoken, self) 597s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 597s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 597s r = errorfunc(token) 597s ^^^^^^^^^^^^^^^^ 597s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 597s raise SyntaxError 597s None 597s Target id: geom_contact 597s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 597s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 597s print('names in cat = %s' % repr(__pyallitems)) 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('names in cat -> %s' % repr(__pycitems)) 597s if len(__pycitems)==0: 597s __pydummy = ciffile['_model_site.label'] 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('After category creation, names in cat ->' + repr(__pycitems)) 597s 597s __loop_range1 = range(len(ciffile[__pycitems[0]])) 597s for __pi1 in __loop_range1: 597s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 597s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 597s 597s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 597s print('names in cat = %s' % repr(__pyallitems)) 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('names in cat -> %s' % repr(__pycitems)) 597s if len(__pycitems)==0: 597s __pydummy = ciffile['_model_site.label'] 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('After category creation, names in cat ->' + repr(__pycitems)) 597s 597s __loop_range2 = range(len(ciffile[__pycitems[0]])) 597s for __pi2 in __loop_range2: 597s if ciffile["_model_site.symop"][__pi2]!='1_555': 597s continue 597s 597s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 597s 597s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 597s 597s label = ciffile["_model_site.label"][__pi2] 597s 597s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 597s print('names in cat = %s' % repr(__pyallitems)) 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('names in cat -> %s' % repr(__pycitems)) 597s if len(__pycitems)==0: 597s __pydummy = ciffile['_space_group_symop.id'] 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('After category creation, names in cat ->' + repr(__pycitems)) 597s 597s __loop_range3 = range(len(ciffile[__pycitems[0]])) 597s for ns in __loop_range3: 597s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 597s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 597s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 597s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 597s tran = list( StarList([i,j,k])) 597s bxyz = drel_runtime.drel_add(axyz,tran) 597s 597s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 597s 597s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 597s 597s if dradc: 597s continue 597s 597s 597s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 597s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 597s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 597s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 597s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 597s 597s 597s 597s 597s 597s 597s 597s 597s 597s 597s 597s 597s Target id: _atom_site_aniso.type_symbol 597s Target id: _atom_site.type_symbol 597s Target id: _refine_diff.density_min 597s Target id: _atom_sites_cartn_transform.mat_13 597s Target id: _geom_hbond.angle_dha 597s Found explicit loop category alias: a for geom_hbond 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_site 597s Target id: _atom_type_scat.cromer_mann_coeffs 597s Found explicit loop category alias: t for atom_type_scat 597s Target id: _model_site.radius_contact 597s Found explicit loop category alias: m for model_site 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_type 597s Target id: _atom_sites_cartn_transform.vector 597s Target id: _cell.reciprocal_angle_alpha 597s Found explicit loop category alias: c for cell 597s Target id: _cell.reciprocal_vector_b 597s Found explicit loop category alias: c for cell 597s Target id: _model_site.type_symbol 597s Target id: _refine_ls.f_calc_precision 597s Target id: _model_site.adp_eigen_system 597s Target id: _cell.reciprocal_orthogonal_matrix 597s Target id: _refine_diff.density_rms 597s Target id: _atom_sites_cartn_transform.mat_33 597s Target id: _atom_sites_cartn_transform.matrix 597s Target id: _cell.reciprocal_angle_gamma 597s Found explicit loop category alias: c for cell 597s Target id: _refln.f_squared_meas 597s Target id: _refln.b_meas 597s Target id: _reflns_shell.d_res_limits 597s Found explicit loop category alias: s for reflns_shell 597s Target id: _cell.vector_c 597s Target id: _space_group_symop.t 597s Target id: _atom_sites_fract_transform.matrix 597s Found explicit loop category alias: a for atom_sites_fract_transform 597s Target id: _refine_diff.density_max 597s Target id: _diffrn_orient_matrix.ubij 597s Found explicit loop category alias: o for diffrn_orient_matrix 597s Target id: _cell.metric_tensor 597s Found explicit loop category alias: c for cell 597s Target id: _diffrn_standard_refln.hkl 597s Found explicit loop category alias: d for diffrn_standard_refln 597s Target id: _atom_site.site_symmetry_multiplicity 597s Found explicit loop category alias: a for atom_site 597s Target id: _refln.hkl 597s Found explicit loop category alias: r for refln 597s Target id: _atom_sites_cartn_transform.mat_22 597s Target id: _refln.a_meas 597s Target id: _model_site.radius_bond 597s Found explicit loop category alias: m for model_site 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_type 597s Target id: _cell.orthogonal_matrix 597s Found explicit loop category alias: c for cell 597s Target id: _refln.sin_theta_over_lambda 597s Found explicit loop category alias: r for refln 597s Target id: _atom_type_scat.dispersion_real 597s Found explicit loop category alias: q for atom_type_scat 597s Target id: _cell.reciprocal_vector_a 597s Found explicit loop category alias: c for cell 597s Target id: geom_bond 597s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 597s dmin = ciffile['_geom.bond_distance_min'] 597s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 597s print('names in cat = %s' % repr(__pyallitems)) 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('names in cat -> %s' % repr(__pycitems)) 597s if len(__pycitems)==0: 597s __pydummy = ciffile['_model_site.label'] 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('After category creation, names in cat ->' + repr(__pycitems)) 597s 597s __loop_range1 = range(len(ciffile[__pycitems[0]])) 597s for i in __loop_range1: 597s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 597s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 597s print('names in cat = %s' % repr(__pyallitems)) 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('names in cat -> %s' % repr(__pycitems)) 597s if len(__pycitems)==0: 597s __pydummy = ciffile['_model_site.label'] 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('After category creation, names in cat ->' + repr(__pycitems)) 597s 597s __loop_range2 = range(len(ciffile[__pycitems[0]])) 597s for j in __loop_range2: 597s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 597s continue 597s 597s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 597s 597s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 597s continue 597s 597s 597s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 597s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 597s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 597s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 597s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 597s 597s 597s 597s 597s 597s 597s Target id: _refln.b_calc 597s Target id: _geom_hbond.distance_dh 597s Found explicit loop category alias: g for geom_hbond 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_site 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_site 597s Target id: _atom_site.fract_xyz 597s Found explicit loop category alias: a for atom_site 597s Target id: _geom_hbond.distance_ha 597s Found explicit loop category alias: g for geom_hbond 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_site 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_site 597s Target id: _refln.f_complex 597s Found explicit loop category alias: r for refln 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_type_scat 597s Target id: _cell.atomic_mass 597s Target id: _cell.convert_uiso_to_uij 597s Found explicit loop category alias: c for cell 597s Target id: _atom_type_scat.hi_ang_fox_coeffs 597s Found explicit loop category alias: t for atom_type_scat 597s Target id: _atom_sites_cartn_transform.mat_21 597s Target id: _refln.phase_calc 597s Target id: _atom_sites_cartn_transform.mat_12 597s Target id: _exptl_crystal.density_diffrn 597s Target id: _model_site.adp_matrix_beta 597s Found explicit loop category alias: m for model_site 597s Set sub_subject to atom_site 597s Set sub_subject to space_group_symop 597s Target id: _diffrn_reflns_transf_matrix.tij 597s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 597s Target id: geom_angle 597s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 597s dmin = ciffile['_geom.bond_distance_min'] 597s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 597s print('names in cat = %s' % repr(__pyallitems)) 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('names in cat -> %s' % repr(__pycitems)) 597s if len(__pycitems)==0: 597s __pydummy = ciffile['_model_site.label'] 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('After category creation, names in cat ->' + repr(__pycitems)) 597s 597s __loop_range1 = range(len(ciffile[__pycitems[0]])) 597s for i in __loop_range1: 597s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 597s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 597s print('names in cat = %s' % repr(__pyallitems)) 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('names in cat -> %s' % repr(__pycitems)) 597s if len(__pycitems)==0: 597s __pydummy = ciffile['_model_site.label'] 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('After category creation, names in cat ->' + repr(__pycitems)) 597s 597s __loop_range2 = range(len(ciffile[__pycitems[0]])) 597s for j in __loop_range2: 597s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 597s continue 597s 597s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 597s 597s d1 = numpy.linalg.norm( v1) 597s 597s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 597s continue 597s 597s 597s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 597s 597s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 597s print('names in cat = %s' % repr(__pyallitems)) 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('names in cat -> %s' % repr(__pycitems)) 597s if len(__pycitems)==0: 597s __pydummy = ciffile['_model_site.label'] 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('After category creation, names in cat ->' + repr(__pycitems)) 597s 597s __loop_range3 = range(len(ciffile[__pycitems[0]])) 597s __loop_range3 = [a for a in __loop_range3 if a > j] 597s for k in __loop_range3: 597s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 597s continue 597s 597s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 597s 597s d2 = numpy.linalg.norm( v2) 597s 597s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 597s continue 597s 597s 597s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 597s 597s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 597s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 597s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 597s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 597s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 597s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 597s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 597s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 597s 597s 597s 597s 597s 597s 597s 597s 597s Target id: _atom_type_scat.dispersion 597s Found explicit loop category alias: s for atom_type_scat 597s Target id: _cell.reciprocal_length_a 597s Target id: _diffrn_reflns.limit_min 597s Found explicit loop category alias: t for diffrn_reflns 597s Target id: _geom_contact.distance 597s Found explicit loop category alias: c for geom_contact 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_site 597s Target id: _geom_angle.value 597s Found explicit loop category alias: a for geom_angle 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_site 597s Target id: _reflns.limit_min 597s Found explicit loop category alias: t for reflns 597s Target id: _diffrn_orient_refln.hkl 597s Found explicit loop category alias: a for diffrn_orient_refln 597s Target id: _model_site.fract_xyz 597s Found explicit loop category alias: m for model_site 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_site 597s Target id: _refln.f_meas 597s Target id: _diffrn_refln.hkl 597s Found explicit loop category alias: a for diffrn_refln 597s Target id: _cell.vector_a 597s Target id: _refln.a_calc 597s Target id: _atom_site_aniso.matrix_u 597s Found explicit loop category alias: a for atom_site_aniso 597s Target id: _space_group.crystal_system 597s Target id: _cell.convert_uij_to_betaij 597s Found explicit loop category alias: c for cell 597s Target id: _refln.f_squared_calc 597s Target id: _atom_sites_cartn_transform.mat_31 597s Target id: _cell.reciprocal_vector_c 597s Found explicit loop category alias: c for cell 597s Target id: _refln.f_meas_su 597s Target id: _cell.vector_b 597s Target id: _atom_sites_cartn_transform.mat_23 597s Target id: _atom_site.tensor_beta 597s Found explicit loop category alias: a for atom_site 597s Target id: _atom_sites_cartn_transform.mat_32 597s Target id: _atom_type.radius_contact 597s Target id: _refln.f_calc 597s Target id: _cell.reciprocal_length_c 597s Target id: _atom_type_scat.dispersion_imag 597s Found explicit loop category alias: q for atom_type_scat 597s Target id: model_site 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_type 597s Found category used as item tag: subscribing 597s Set sub_subject to atom_type 597s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 597s atomlist = list() 597s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 597s print('names in cat = %s' % repr(__pyallitems)) 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('names in cat -> %s' % repr(__pycitems)) 597s if len(__pycitems)==0: 597s __pydummy = ciffile['_atom_site.label'] 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('After category creation, names in cat ->' + repr(__pycitems)) 597s 597s __loop_range1 = range(len(ciffile[__pycitems[0]])) 597s for __pi1 in __loop_range1: 597s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 597s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 597s 597s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 597s 597s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 597s 597s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 597s 597s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 597s 597s 597s molelist = list() 597s dmin = ciffile['_geom.bond_distance_min'] 597s m = 0 597s n = 0 597s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 597s if m1!=0: 597s continue 597s 597s m = drel_runtime.aug_add(m,1) 597s 597s n = drel_runtime.aug_add(n,1) 597s 597s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 597s 597s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 597s 597s while True: 597s connect = "no" 597s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 597s if m2!=m: 597s continue 597s 597s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 597s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 597s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 597s print('names in cat = %s' % repr(__pyallitems)) 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('names in cat -> %s' % repr(__pycitems)) 597s if len(__pycitems)==0: 597s __pydummy = ciffile['_space_group_symop.id'] 597s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 597s print('After category creation, names in cat ->' + repr(__pycitems)) 597s 597s __loop_range2 = range(len(ciffile[__pycitems[0]])) 597s for ns in __loop_range2: 597s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 597s bxyz,tran = Closest( axyz,a2,ciffile) 597s 597s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 597s 597s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 597s 597s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 597s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 597s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 597s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 597s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 597s def SeitzFromJones (j,ciffile): 597s joneschrs = "123456xyz/,+- " 597s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 597s 597s axis = 0 597s 597s sign = 1 597s 597s inum = 0 597s 597s for i in range(0,numpy.subtract(len( j),1)+1,1): 597s c = j[i] 597s if c not in joneschrs: 597s print( 'illegal char in symmetry xyz') 597s 597s 597s if c==' ': 597s continue 597s 597s 597s if c==',': 597s axis = drel_runtime.aug_add(axis,1) 597s inum = 0 597s 597s sign = 1 597s 597s 597s elif c=='+': 597s sign = drel_runtime.drel_dot(+1,1) 597s 597s elif c=='-': 597s sign = drel_runtime.drel_dot(-1,1) 597s 597s elif c=='x': 597s s[axis,0] = sign 597s 597s elif c=='y': 597s s[axis,1] = sign 597s 597s elif c=='z': 597s s[axis,2] = sign 597s 597s else: 597s if inum==0: 597s m = int( c) 597s 597s if inum==1 and c!='/': 597s print( 'illegal num in symmetry xyz') 597s 597s 597s if inum==2: 597s n = int( c) 597s if n==5: 597s print( 'illegal translation in symmetry xyz') 597s 597s 597s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 597s 597s sign = 1 597s 597s 597s 597s inum = drel_runtime.aug_add(inum,1) 597s 597s 597s 597s 597s 597s SeitzFromJones = s 597s 597s 597s return SeitzFromJones 597s 597s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 597s def SymLat (s,ciffile): 597s if s[0]==' ': 597s v = StarList([5,5,5]) 597s 597s else: 597s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 597s 597s SymLat = numpy.subtract(v,5) 597s 597s 597s return SymLat 597s 597s Set sub_subject to space_group_symop 597s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 597s def SymEquiv (c,x,ciffile): 597s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 597s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 597s 597s 597s return SymEquiv 597s 597s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 597s def AtomType (s,ciffile): 597s m = len( s) 597s n = 1 597s 597s if m>1 and s[1] not in '0123456789': 597s n = 2 597s 597s 597s if m>2 and s[2] in '+-': 597s n = 3 597s 597s 597s if m>3 and s[3] in '+-': 597s n = 4 597s 597s 597s AtomType = s[0:n] 597s 597s 597s return AtomType 597s 597s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 597s def Symop (n,t,ciffile): 597s d = drel_runtime.drel_add(t,5) 597s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 597s 597s 597s return Symop 597s 597s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 597s def Closest (v,w,ciffile): 597s d = numpy.subtract(v,w) 597s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 597s 597s Closest = list( [drel_runtime.drel_add(v,t),t]) 597s 597s 597s return Closest 597s 597s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 597s def SymKey (s,ciffile): 597s if s=='.': 597s n = 1 597s 597s else: 597s n = int( s[0]) 597s 597s SymKey = n 597s 597s 597s return SymKey 597s 597s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 597s All recursive calls will set allow_defaults to False 597s Recursion watch: call stack: ['_atom_type.number_in_cell'] 597s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 597s Executing function for _atom_type.number_in_cell: 597s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 597s Function passed variables 'o' 597s names in cat = {'_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.B_22', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.occupancy', '_atom_site.chemical_conn_number', '_atom_site.constraints', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su'} 597s names in cat -> ['_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.label', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_22'] 597s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 597s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 597s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 597s Executing function for _atom_site.type_symbol: 597s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 597s Function passed variables 'o1' 597s Function passed variables 'o2' 597s Function passed variables 'o3' 597s Function passed variables 'c1' 597s Function passed variables 'c2' 597s Function passed variables 'c3' 597s Function passed variables 'c4' 597s Function passed variables 'c5' 597s Function passed variables 'c6' 597s Function passed variables 'c7' 597s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy'] 597s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 597s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 597s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 597s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 597s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 597s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 597s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 597s Executing function for _atom_site.site_symmetry_multiplicity: 597s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 597s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 597s Executing function for _atom_site.fract_xyz: 597s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 597s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 597s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 597s Function passed variables 0.5505 0.6374 0.1605 597s Function passed variables 0.4009 0.5162 0.229 597s Function passed variables 0.2501 0.5707 0.6014 597s Function passed variables 0.417 0.693 0.4954 597s Function passed variables 0.3145 0.6704 0.6425 597s Function passed variables 0.2789 0.7488 0.8378 597s Function passed variables 0.3417 0.8529 0.8859 597s Function passed variables 0.4445 0.8778 0.7425 597s Function passed variables 0.4797 0.7975 0.5487 597s Function passed variables 0.4549 0.6092 0.2873 597s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy'] 597s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 597s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 598s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 598s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 598s Function passed variables [0.5505, 0.6374, 0.1605] 598s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 598s names in cat -> ['_space_group_symop.operation_xyz'] 598s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 598s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 598s Aliases for _space_group_symop.r: [] 598s Executing function for _space_group_symop.r: 598s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 598s Aliases for _space_group_symop.seitz_matrix: [] 598s Executing function for _space_group_symop.seitz_matrix: 598s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 598s Function passed variables '+x,+y,+z' 598s Multiply 1 and 1 598s Multiply 1 and 1 598s Multiply 1 and 1 598s Function passed variables '1/2-x,1/2+y,-z' 598s Multiply 1 and 1 598s Multiply -1 and 1 598s Multiply 1 and 1 598s Multiply 1 and 1 598s Multiply -1 and 1 598s Function passed variables '-x,-y,-z' 598s Multiply -1 and 1 598s Multiply -1 and 1 598s Multiply -1 and 1 598s Function passed variables '1/2+x,1/2-y,+z' 598s Multiply 1 and 1 598s Multiply 1 and 1 598s Multiply 1 and 1 598s Multiply -1 and 1 598s Multiply 1 and 1 598s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 598s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 598s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 598s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 598s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 598s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 598s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 598s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 598s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 598s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 598s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 598s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 598s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 598s Aliases for _space_group_symop.t: [] 598s Executing function for _space_group_symop.t: 598s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 598s Function passed variables array([[1., 0., 0., 0.], 598s [0., 1., 0., 0.], 598s [0., 0., 1., 0.], 598s [0., 0., 0., 1.]]) 598s Function passed variables array([[-1. , 0. , 0. , 0.5], 598s [ 0. , 1. , 0. , 0.5], 598s [ 0. , 0. , -1. , 0. ], 598s [ 0. , 0. , 0. , 1. ]]) 598s Function passed variables array([[-1., 0., 0., 0.], 598s [ 0., -1., 0., 0.], 598s [ 0., 0., -1., 0.], 598s [ 0., 0., 0., 1.]]) 598s Function passed variables array([[ 1. , 0. , 0. , 0.5], 598s [ 0. , -1. , 0. , 0.5], 598s [ 0. , 0. , 1. , 0. ], 598s [ 0. , 0. , 0. , 1. ]]) 598s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.operation_xyz'] 598s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 598s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., 1., 0.], 598s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[ 1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 598s Aliases for _space_group.multiplicity: [] 598s Executing function for _space_group.multiplicity: 598s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 598s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 598s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 598s Set _space_group.multiplicity to derived value 4 598s Function passed variables [0.4009, 0.5162, 0.229] 598s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 598s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 598s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[1., 0., 0.], 598s [0., 1., 0.], 598s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., 1., 0.], 598s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[ 1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group.multiplicity: is_value True provide_value True value 4 598s Function passed variables [0.2501, 0.5707, 0.6014] 598s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 598s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 598s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[1., 0., 0.], 598s [0., 1., 0.], 598s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., 1., 0.], 598s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[ 1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group.multiplicity: is_value True provide_value True value 4 598s Function passed variables [0.417, 0.693, 0.4954] 598s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 598s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 598s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[1., 0., 0.], 598s [0., 1., 0.], 598s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., 1., 0.], 598s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[ 1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group.multiplicity: is_value True provide_value True value 4 598s Function passed variables [0.3145, 0.6704, 0.6425] 598s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 598s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 598s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[1., 0., 0.], 598s [0., 1., 0.], 598s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., 1., 0.], 598s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[ 1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group.multiplicity: is_value True provide_value True value 4 598s Function passed variables [0.2789, 0.7488, 0.8378] 598s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 598s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 598s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[1., 0., 0.], 598s [0., 1., 0.], 598s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., 1., 0.], 598s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[ 1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group.multiplicity: is_value True provide_value True value 4 598s Function passed variables [0.3417, 0.8529, 0.8859] 598s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 598s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 598s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[1., 0., 0.], 598s [0., 1., 0.], 598s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., 1., 0.], 598s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[ 1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group.multiplicity: is_value True provide_value True value 4 598s Function passed variables [0.4445, 0.8778, 0.7425] 598s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 598s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 598s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[1., 0., 0.], 598s [0., 1., 0.], 598s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., 1., 0.], 598s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[ 1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group.multiplicity: is_value True provide_value True value 4 598s Function passed variables [0.4797, 0.7975, 0.5487] 598s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 598s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 598s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[1., 0., 0.], 598s [0., 1., 0.], 598s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., 1., 0.], 598s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[ 1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group.multiplicity: is_value True provide_value True value 4 598s Function passed variables [0.4549, 0.6092, 0.2873] 598s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 598s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 598s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[1., 0., 0.], 598s [0., 1., 0.], 598s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., 1., 0.], 598s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[-1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 598s Multiply array([[ 1., 0., 0.], 598s [ 0., -1., 0.], 598s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 598s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 598s _space_group.multiplicity: is_value True provide_value True value 4 598s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy'] 598s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 598s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 598s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 598s Multiply 1.0 and 4.0 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 598s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 598s Multiply 1.0 and 4.0 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 598s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 598s Multiply 1.0 and 4.0 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s Function passed variables 'c' 598s names in cat = {'_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.B_22', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atxom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.occupancy', '_atom_site.chemical_conn_number', '_atom_site.constraints', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su'} 598s names in cat -> ['_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.label', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_22'] 598s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 598s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 598s Multiply 1.0 and 4.0 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 598s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 598s Multiply 1.0 and 4.0 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 598s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 598s Multiply 1.0 and 4.0 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 598s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 598s Multiply 1.0 and 4.0 598s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 598s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 601s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 601s Multiply 1.0 and 4.0 601s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 601s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 601s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 601s Multiply 1.0 and 4.0 601s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 601s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 601s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 601s Multiply 1.0 and 4.0 601s Function passed variables 'h' 601s names in cat = {'_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.B_22', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.occupancy', '_atom_site.chemical_conn_number', '_atom_site.constraints', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su'} 601s names in cat -> ['_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.label', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_22'] 601s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 601s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 601s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 601s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 601s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 601s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 601s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 601s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 601s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 601s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 601s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 601s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.atomic_mass'] 601s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 601s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 601s Turning [12.0, 28.0, 0.0] into string 601s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 601s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 601s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 601s CIF_CORE3.0.06 is a DDLm dictionary 601s Import mode All applied to following frames 603s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 603s TEMPL_ATTR1.4.08 is a DDLm dictionary 603s Import mode All applied to following frames 603s [] 603s Loopable cats:[] 603s Expansion list:{} 603s Expansion cat/obj values: {} 603s Keys for categories{} 603s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 603s COM_VAL1.4.05 is a DDLm dictionary 603s Import mode All applied to following frames 603s [] 603s Loopable cats:[] 603s Expansion list:{} 603s Expansion cat/obj values: {} 603s Keys for categories{} 603s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 603s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 603s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 603s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 603s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 603s Doing full dictionary initialisation 603s Target id: _exptl_crystal_face.hkl 603s Found explicit loop category alias: f for exptl_crystal_face 603s Target id: _space_group_symop.seitz_matrix 603s Target id: _geom_bond.distance 603s Found explicit loop category alias: b for geom_bond 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_site 603s Target id: atom_type 603s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 603s typelist = list() 603s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 603s print('names in cat = %s' % repr(__pyallitems)) 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('names in cat -> %s' % repr(__pycitems)) 603s if len(__pycitems)==0: 603s __pydummy = ciffile['_atom_site.label'] 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('After category creation, names in cat ->' + repr(__pycitems)) 603s 603s __loop_range1 = range(len(ciffile[__pycitems[0]])) 603s for __pi1 in __loop_range1: 603s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 603s if type not in typelist: 603s typelist = drel_runtime.aug_append(typelist,type) 603s 603s 603s 603s for type in copy(typelist): 603s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 603s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 603s 603s 603s 603s Target id: _atom_sites_fract_transform.vector 603s Found explicit loop category alias: t for atom_sites_fract_transform 603s Target id: _display_colour.rgb 603s Found explicit loop category alias: c for display_colour 603s Target id: _diffrn_reflns.limit_max 603s Found explicit loop category alias: t for diffrn_reflns 603s Target id: _geom_hbond.distance_da 603s Found explicit loop category alias: g for geom_hbond 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_site 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_site 603s Target id: _reflns.limit_max 603s Found explicit loop category alias: t for reflns 603s Target id: _atom_site_aniso.matrix_b 603s Found explicit loop category alias: a for atom_site_aniso 603s Target id: _refln.intensity_calc 603s Target id: _refln.f_squared_meas_su 603s Target id: _atom_type.number_in_cell 603s Found explicit loop category alias: t for atom_type 603s Target id: _space_group_symop.rt 603s Target id: _space_group_symop.r 603s Target id: _cell.volume 603s Found explicit loop category alias: c for cell 603s Target id: _exptl_crystal.colour 603s Target id: _space_group.multiplicity 603s Target id: geom_torsion 603s Syntax error at position 1410, line 49650 token =, value = 603s Surrounding text: .atom_site_label_1 = m1.label 603s .atom_site_label_2 *= m2.label 603s .atom_site_label_3 = m3.label 603s 603s Syntax error in method for geom_torsion; leaving as is 603s ("", 'SyntaxError()') 603s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 603s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 603s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 603s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 603s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 603s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 603s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 603s tok = call_errorfunc(self.errorfunc, errtoken, self) 603s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 603s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 603s r = errorfunc(token) 603s ^^^^^^^^^^^^^^^^ 603s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 603s raise SyntaxError 603s None 603s Target id: geom_contact 603s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 603s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 603s print('names in cat = %s' % repr(__pyallitems)) 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('names in cat -> %s' % repr(__pycitems)) 603s if len(__pycitems)==0: 603s __pydummy = ciffile['_model_site.label'] 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('After category creation, names in cat ->' + repr(__pycitems)) 603s 603s __loop_range1 = range(len(ciffile[__pycitems[0]])) 603s for __pi1 in __loop_range1: 603s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 603s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 603s 603s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 603s print('names in cat = %s' % repr(__pyallitems)) 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('names in cat -> %s' % repr(__pycitems)) 603s if len(__pycitems)==0: 603s __pydummy = ciffile['_model_site.label'] 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('After category creation, names in cat ->' + repr(__pycitems)) 603s 603s __loop_range2 = range(len(ciffile[__pycitems[0]])) 603s for __pi2 in __loop_range2: 603s if ciffile["_model_site.symop"][__pi2]!='1_555': 603s continue 603s 603s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 603s 603s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 603s 603s label = ciffile["_model_site.label"][__pi2] 603s 603s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 603s print('names in cat = %s' % repr(__pyallitems)) 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('names in cat -> %s' % repr(__pycitems)) 603s if len(__pycitems)==0: 603s __pydummy = ciffile['_space_group_symop.id'] 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('After category creation, names in cat ->' + repr(__pycitems)) 603s 603s __loop_range3 = range(len(ciffile[__pycitems[0]])) 603s for ns in __loop_range3: 603s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 603s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 603s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 603s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 603s tran = list( StarList([i,j,k])) 603s bxyz = drel_runtime.drel_add(axyz,tran) 603s 603s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 603s 603s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 603s 603s if dradc: 603s continue 603s 603s 603s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 603s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 603s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 603s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 603s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 603s 603s 603s 603s 603s 603s 603s 603s 603s 603s 603s 603s 603s Target id: _atom_site_aniso.type_symbol 603s Target id: _atom_site.type_symbol 603s Target id: _refine_diff.density_min 603s Target id: _atom_sites_cartn_transform.mat_13 603s Target id: _geom_hbond.angle_dha 603s Found explicit loop category alias: a for geom_hbond 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_site 603s Target id: _atom_type_scat.cromer_mann_coeffs 603s Found explicit loop category alias: t for atom_type_scat 603s Target id: _model_site.radius_contact 603s Found explicit loop category alias: m for model_site 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_type 603s Target id: _atom_sites_cartn_transform.vector 603s Target id: _cell.reciprocal_angle_alpha 603s Found explicit loop category alias: c for cell 603s Target id: _cell.reciprocal_vector_b 603s Found explicit loop category alias: c for cell 603s Target id: _model_site.type_symbol 603s Target id: _refine_ls.f_calc_precision 603s Target id: _model_site.adp_eigen_system 603s Target id: _cell.reciprocal_orthogonal_matrix 603s Target id: _refine_diff.density_rms 603s Target id: _atom_sites_cartn_transform.mat_33 603s Target id: _atom_sites_cartn_transform.matrix 603s Target id: _cell.reciprocal_angle_gamma 603s Found explicit loop category alias: c for cell 603s Target id: _refln.f_squared_meas 603s Target id: _refln.b_meas 603s Target id: _reflns_shell.d_res_limits 603s Found explicit loop category alias: s for reflns_shell 603s Target id: _cell.vector_c 603s Target id: _space_group_symop.t 603s Target id: _atom_sites_fract_transform.matrix 603s Found explicit loop category alias: a for atom_sites_fract_transform 603s Target id: _refine_diff.density_max 603s Target id: _diffrn_orient_matrix.ubij 603s Found explicit loop category alias: o for diffrn_orient_matrix 603s Target id: _cell.metric_tensor 603s Found explicit loop category alias: c for cell 603s Target id: _diffrn_standard_refln.hkl 603s Found explicit loop category alias: d for diffrn_standard_refln 603s Target id: _atom_site.site_symmetry_multiplicity 603s Found explicit loop category alias: a for atom_site 603s Target id: _refln.hkl 603s Found explicit loop category alias: r for refln 603s Target id: _atom_sites_cartn_transform.mat_22 603s Target id: _refln.a_meas 603s Target id: _model_site.radius_bond 603s Found explicit loop category alias: m for model_site 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_type 603s Target id: _cell.orthogonal_matrix 603s Found explicit loop category alias: c for cell 603s Target id: _refln.sin_theta_over_lambda 603s Found explicit loop category alias: r for refln 603s Target id: _atom_type_scat.dispersion_real 603s Found explicit loop category alias: q for atom_type_scat 603s Target id: _cell.reciprocal_vector_a 603s Found explicit loop category alias: c for cell 603s Target id: geom_bond 603s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 603s dmin = ciffile['_geom.bond_distance_min'] 603s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 603s print('names in cat = %s' % repr(__pyallitems)) 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('names in cat -> %s' % repr(__pycitems)) 603s if len(__pycitems)==0: 603s __pydummy = ciffile['_model_site.label'] 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('After category creation, names in cat ->' + repr(__pycitems)) 603s 603s __loop_range1 = range(len(ciffile[__pycitems[0]])) 603s for i in __loop_range1: 603s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 603s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 603s print('names in cat = %s' % repr(__pyallitems)) 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('names in cat -> %s' % repr(__pycitems)) 603s if len(__pycitems)==0: 603s __pydummy = ciffile['_model_site.label'] 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('After category creation, names in cat ->' + repr(__pycitems)) 603s 603s __loop_range2 = range(len(ciffile[__pycitems[0]])) 603s for j in __loop_range2: 603s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 603s continue 603s 603s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 603s 603s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 603s continue 603s 603s 603s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 603s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 603s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 603s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 603s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 603s 603s 603s 603s 603s 603s 603s Target id: _refln.b_calc 603s Target id: _geom_hbond.distance_dh 603s Found explicit loop category alias: g for geom_hbond 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_site 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_site 603s Target id: _atom_site.fract_xyz 603s Found explicit loop category alias: a for atom_site 603s Target id: _geom_hbond.distance_ha 603s Found explicit loop category alias: g for geom_hbond 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_site 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_site 603s Target id: _refln.f_complex 603s Found explicit loop category alias: r for refln 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_type_scat 603s Target id: _cell.atomic_mass 603s Target id: _cell.convert_uiso_to_uij 603s Found explicit loop category alias: c for cell 603s Target id: _atom_type_scat.hi_ang_fox_coeffs 603s Found explicit loop category alias: t for atom_type_scat 603s Target id: _atom_sites_cartn_transform.mat_21 603s Target id: _refln.phase_calc 603s Target id: _atom_sites_cartn_transform.mat_12 603s Target id: _exptl_crystal.density_diffrn 603s Target id: _model_site.adp_matrix_beta 603s Found explicit loop category alias: m for model_site 603s Set sub_subject to atom_site 603s Set sub_subject to space_group_symop 603s Target id: _diffrn_reflns_transf_matrix.tij 603s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 603s Target id: geom_angle 603s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 603s dmin = ciffile['_geom.bond_distance_min'] 603s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 603s print('names in cat = %s' % repr(__pyallitems)) 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('names in cat -> %s' % repr(__pycitems)) 603s if len(__pycitems)==0: 603s __pydummy = ciffile['_model_site.label'] 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('After category creation, names in cat ->' + repr(__pycitems)) 603s 603s __loop_range1 = range(len(ciffile[__pycitems[0]])) 603s for i in __loop_range1: 603s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 603s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 603s print('names in cat = %s' % repr(__pyallitems)) 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('names in cat -> %s' % repr(__pycitems)) 603s if len(__pycitems)==0: 603s __pydummy = ciffile['_model_site.label'] 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('After category creation, names in cat ->' + repr(__pycitems)) 603s 603s __loop_range2 = range(len(ciffile[__pycitems[0]])) 603s for j in __loop_range2: 603s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 603s continue 603s 603s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 603s 603s d1 = numpy.linalg.norm( v1) 603s 603s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 603s continue 603s 603s 603s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 603s 603s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 603s print('names in cat = %s' % repr(__pyallitems)) 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('names in cat -> %s' % repr(__pycitems)) 603s if len(__pycitems)==0: 603s __pydummy = ciffile['_model_site.label'] 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('After category creation, names in cat ->' + repr(__pycitems)) 603s 603s __loop_range3 = range(len(ciffile[__pycitems[0]])) 603s __loop_range3 = [a for a in __loop_range3 if a > j] 603s for k in __loop_range3: 603s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 603s continue 603s 603s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 603s 603s d2 = numpy.linalg.norm( v2) 603s 603s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 603s continue 603s 603s 603s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 603s 603s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 603s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 603s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 603s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 603s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 603s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 603s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 603s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 603s 603s 603s 603s 603s 603s 603s 603s 603s Target id: _atom_type_scat.dispersion 603s Found explicit loop category alias: s for atom_type_scat 603s Target id: _cell.reciprocal_length_a 603s Target id: _diffrn_reflns.limit_min 603s Found explicit loop category alias: t for diffrn_reflns 603s Target id: _geom_contact.distance 603s Found explicit loop category alias: c for geom_contact 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_site 603s Target id: _geom_angle.value 603s Found explicit loop category alias: a for geom_angle 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_site 603s Target id: _reflns.limit_min 603s Found explicit loop category alias: t for reflns 603s Target id: _diffrn_orient_refln.hkl 603s Found explicit loop category alias: a for diffrn_orient_refln 603s Target id: _model_site.fract_xyz 603s Found explicit loop category alias: m for model_site 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_site 603s Target id: _refln.f_meas 603s Target id: _diffrn_refln.hkl 603s Found explicit loop category alias: a for diffrn_refln 603s Target id: _cell.vector_a 603s Target id: _refln.a_calc 603s Target id: _atom_site_aniso.matrix_u 603s Found explicit loop category alias: a for atom_site_aniso 603s Target id: _space_group.crystal_system 603s Target id: _cell.convert_uij_to_betaij 603s Found explicit loop category alias: c for cell 603s Target id: _refln.f_squared_calc 603s Target id: _atom_sites_cartn_transform.mat_31 603s Target id: _cell.reciprocal_vector_c 603s Found explicit loop category alias: c for cell 603s Target id: _refln.f_meas_su 603s Target id: _cell.vector_b 603s Target id: _atom_sites_cartn_transform.mat_23 603s Target id: _atom_site.tensor_beta 603s Found explicit loop category alias: a for atom_site 603s Target id: _atom_sites_cartn_transform.mat_32 603s Target id: _atom_type.radius_contact 603s Target id: _refln.f_calc 603s Target id: _cell.reciprocal_length_c 603s Target id: _atom_type_scat.dispersion_imag 603s Found explicit loop category alias: q for atom_type_scat 603s Target id: model_site 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_type 603s Found category used as item tag: subscribing 603s Set sub_subject to atom_type 603s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 603s atomlist = list() 603s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 603s print('names in cat = %s' % repr(__pyallitems)) 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('names in cat -> %s' % repr(__pycitems)) 603s if len(__pycitems)==0: 603s __pydummy = ciffile['_atom_site.label'] 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('After category creation, names in cat ->' + repr(__pycitems)) 603s 603s __loop_range1 = range(len(ciffile[__pycitems[0]])) 603s for __pi1 in __loop_range1: 603s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 603s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 603s 603s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 603s 603s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 603s 603s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 603s 603s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 603s 603s 603s molelist = list() 603s dmin = ciffile['_geom.bond_distance_min'] 603s m = 0 603s n = 0 603s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 603s if m1!=0: 603s continue 603s 603s m = drel_runtime.aug_add(m,1) 603s 603s n = drel_runtime.aug_add(n,1) 603s 603s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 603s 603s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 603s 603s while True: 603s connect = "no" 603s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 603s if m2!=m: 603s continue 603s 603s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 603s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 603s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 603s print('names in cat = %s' % repr(__pyallitems)) 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('names in cat -> %s' % repr(__pycitems)) 603s if len(__pycitems)==0: 603s __pydummy = ciffile['_space_group_symop.id'] 603s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 603s print('After category creation, names in cat ->' + repr(__pycitems)) 603s 603s __loop_range2 = range(len(ciffile[__pycitems[0]])) 603s for ns in __loop_range2: 603s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 603s bxyz,tran = Closest( axyz,a2,ciffile) 603s 603s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 603s 603s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 603s 603s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 604s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 604s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 604s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 604s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 604s def SeitzFromJones (j,ciffile): 604s joneschrs = "123456xyz/,+- " 604s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 604s 604s axis = 0 604s 604s sign = 1 604s 604s inum = 0 604s 604s for i in range(0,numpy.subtract(len( j),1)+1,1): 604s c = j[i] 604s if c not in joneschrs: 604s print( 'illegal char in symmetry xyz') 604s 604s 604s if c==' ': 604s continue 604s 604s 604s if c==',': 604s axis = drel_runtime.aug_add(axis,1) 604s inum = 0 604s 604s sign = 1 604s 604s 604s elif c=='+': 604s sign = drel_runtime.drel_dot(+1,1) 604s 604s elif c=='-': 604s sign = drel_runtime.drel_dot(-1,1) 604s 604s elif c=='x': 604s s[axis,0] = sign 604s 604s elif c=='y': 604s s[axis,1] = sign 604s 604s elif c=='z': 604s s[axis,2] = sign 604s 604s else: 604s if inum==0: 604s m = int( c) 604s 604s if inum==1 and c!='/': 604s print( 'illegal num in symmetry xyz') 604s 604s 604s if inum==2: 604s n = int( c) 604s if n==5: 604s print( 'illegal translation in symmetry xyz') 604s 604s 604s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 604s 604s sign = 1 604s 604s 604s 604s inum = drel_runtime.aug_add(inum,1) 604s 604s 604s 604s 604s 604s SeitzFromJones = s 604s 604s 604s return SeitzFromJones 604s 604s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 604s def SymLat (s,ciffile): 604s if s[0]==' ': 604s v = StarList([5,5,5]) 604s 604s else: 604s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 604s 604s SymLat = numpy.subtract(v,5) 604s 604s 604s return SymLat 604s 604s Set sub_subject to space_group_symop 604s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 604s def SymEquiv (c,x,ciffile): 604s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 604s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 604s 604s 604s return SymEquiv 604s 604s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 604s def AtomType (s,ciffile): 604s m = len( s) 604s n = 1 604s 604s if m>1 and s[1] not in '0123456789': 604s n = 2 604s 604s 604s if m>2 and s[2] in '+-': 604s n = 3 604s 604s 604s if m>3 and s[3] in '+-': 604s n = 4 604s 604s 604s AtomType = s[0:n] 604s 604s 604s return AtomType 604s 604s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 604s def Symop (n,t,ciffile): 604s d = drel_runtime.drel_add(t,5) 604s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 604s 604s 604s return Symop 604s 604s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 604s def Closest (v,w,ciffile): 604s d = numpy.subtract(v,w) 604s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 604s 604s Closest = list( [drel_runtime.drel_add(v,t),t]) 604s 604s 604s return Closest 604s 604s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 604s def SymKey (s,ciffile): 604s if s=='.': 604s n = 1 604s 604s else: 604s n = int( s[0]) 604s 604s SymKey = n 604s 604s 604s return SymKey 604s 604s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 604s All recursive calls will set allow_defaults to False 604s Recursion watch: call stack: ['_refln.F_calc'] 604s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 604s Executing function for _refln.f_calc: 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 604s Aliases for _refln.f_complex: [] 604s Executing function for _refln.f_complex: 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 604s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 604s Executing function for _refln.hkl: 604s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 604s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 604s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 604s Function passed variables 0 0 3 604s Function passed variables 0 1 1 604s Function passed variables 1 1 1 604s Adding _refln.hkl, found pre-existing names: ['_refln.index_l', '_refln.index_h', '_refln.index_k', '_refln.f_meas'] 604s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 604s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 604s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl']} 604s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 604s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 604s Executing function for _refln.form_factor_table: 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 604s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 604s Executing function for _refln.sin_theta_over_lambda: 604s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 604s Function passed variables array([0, 0, 3]) 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 604s Aliases for _cell.reciprocal_metric_tensor: [] 604s Executing function for _cell.reciprocal_metric_tensor: 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] 604s Aliases for _cell.reciprocal_vector_a: [] 604s Executing function for _cell.reciprocal_vector_a: 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] 604s Aliases for _cell.vector_b: [] 604s Executing function for _cell.vector_b: 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 604s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 604s Executing function for _cell.orthogonal_matrix: 604s _cell.length_a: is_value False provide_value True value '11.520(12)' 604s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 604s Multiply 11.52 and 0.9998942911478927 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 604s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 604s Executing function for _cell.reciprocal_angle_gamma: 604s _cell.angle_alpha: is_value False provide_value True value '90.00000' 604s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 604s Multiply 6.123233995736766e-17 and -0.014539825647274367 604s _cell.angle_gamma: is_value False provide_value True value '90.00000' 604s _cell.angle_alpha: is_value False provide_value True value '90.00000' 604s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 604s Multiply 1.0 and 0.9998942911478927 604s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 604s Multiply 11.518782234023725 and 1.0 604s _cell.length_a: is_value False provide_value True value '11.520(12)' 604s Multiply -1 and 11.52 604s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 604s Multiply -11.52 and 0.9998942911478927 604s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 604s Multiply -11.518782234023725 and -1.6081226496766364e-16 604s _cell.length_b: is_value False provide_value True value '11.210(11)' 604s _cell.angle_alpha: is_value False provide_value True value '90.00000' 604s Multiply 11.21 and 1.0 604s _cell.length_a: is_value False provide_value True value '11.520(12)' 604s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 604s Multiply 11.52 and -0.014539825647274367 604s _cell.length_b: is_value False provide_value True value '11.210(11)' 604s _cell.angle_alpha: is_value False provide_value True value '90.00000' 604s Multiply 11.21 and 6.123233995736766e-17 604s _cell.length_c: is_value False provide_value True value '4.920(5)' 604s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 604s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 604s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] 604s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 604s Executing function for _cell.vector_c: 604s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 604s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 604s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 604s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 604s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 604s _cell.volume: is_value False provide_value True value '635.3' 604s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 604s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 604s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 604s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] 604s Aliases for _cell.reciprocal_vector_b: [] 604s Executing function for _cell.reciprocal_vector_b: 604s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] 604s Aliases for _cell.vector_a: [] 604s Executing function for _cell.vector_a: 604s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 604s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 604s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 604s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 604s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 604s _cell.volume: is_value False provide_value True value '635.3' 604s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 604s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 604s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] 604s Aliases for _cell.reciprocal_vector_c: [] 604s Executing function for _cell.reciprocal_vector_c: 604s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 604s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 604s _cell.volume: is_value False provide_value True value '635.3' 604s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 604s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 604s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 604s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 604s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 604s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 604s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 604s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 604s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 604s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 604s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 604s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 604s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 604s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 604s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 604s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 604s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 604s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 604s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 604s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 604s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 604s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 604s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 604s Function passed variables array([0, 1, 1]) 604s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 604s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 604s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 604s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 604s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 604s Function passed variables array([1, 1, 1]) 604s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 604s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 604s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 604s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 604s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 604s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_l', '_refln.index_h', '_refln.hkl', '_refln.index_k', '_refln.f_meas'] 604s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 604s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 604s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 604s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 604s Function passed variables 0.3049091767668818 604s names in cat = {'_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.key', '_atom_type_scat.length_neutron', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.analytical_mass_percent', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3'} 604s names in cat -> ['_atom_type.symbol', '_atom_type_scat.source', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell'] 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 604s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 604s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 604s Derivation of _diffrn_radiation.probe failed, None returned 604s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 604s Derivation of _refln.form_factor_table failed, None returned 604s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 604s Derivation of _refln.f_complex failed, None returned 604s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 604s All recursive calls will set allow_defaults to True 604s Recursion watch: call stack: ['_refln.F_calc'] 604s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 604s Executing function for _refln.f_calc: 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 604s Aliases for _refln.f_complex: [] 604s Executing function for _refln.f_complex: 604s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 604s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 604s Executing function for _refln.form_factor_table: 604s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 604s Function passed variables 0.3049091767668818 604s names in cat = {'_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.key', '_atom_type_scat.length_neutron', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.analytical_mass_percent', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3'} 604s names in cat -> ['_atom_type.symbol', '_atom_type_scat.source', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell'] 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 604s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 604s Set _diffrn_radiation.probe to derived value 'x-ray' 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 604s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 604s Executing function for _atom_type_scat.cromer_mann_coeffs: 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] 604s Aliases for _atom_type_scat.cromer_mann_c: [] 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 604s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag'] 604s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 604s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 604s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 604s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] 604s Aliases for _atom_type_scat.cromer_mann_a1: [] 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 604s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag'] 604s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 604s Turning [0.2508, 0.2156, 0.003038] into string 604s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 604s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 604s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] 604s Aliases for _atom_type_scat.cromer_mann_b1: [] 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 604s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag'] 604s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 604s Turning [0.2508, 0.2156, 0.003038] into string 604s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 604s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 604s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 604s Aliases for _atom_type_scat.cromer_mann_a2: [] 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 604s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag'] 604s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 604s Turning [0.2508, 0.2156, 0.003038] into string 604s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 604s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 604s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] 604s Aliases for _atom_type_scat.cromer_mann_b2: [] 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 604s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag'] 604s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 604s Turning [2.2868, 1.02, 0.322912] into string 604s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 604s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 604s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] 604s Aliases for _atom_type_scat.cromer_mann_a3: [] 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 604s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag'] 604s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 604s Turning [2.2868, 1.02, 0.322912] into string 604s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 604s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 604s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] 604s Aliases for _atom_type_scat.cromer_mann_b3: [] 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 604s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3'] 604s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 604s Turning [2.2868, 1.02, 0.322912] into string 604s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 604s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 604s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] 604s Aliases for _atom_type_scat.cromer_mann_a4: [] 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 604s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3'] 604s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 604s Turning [2.2868, 1.02, 0.322912] into string 604s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 604s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 604s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] 604s Aliases for _atom_type_scat.cromer_mann_b4: [] 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 604s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3'] 604s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 604s Turning [2.2868, 1.02, 0.322912] into string 604s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 604s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 604s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 604s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 604s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 604s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 604s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b4'] 604s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 604s Turning [2.2868, 1.02, 0.322912] into string 604s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 604s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 604s Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 604s Multiply -1 and 13.2771 604s Multiply -13.2771 and 0.3049091767668818 604s Multiply -4.048309630851566 and 0.3049091767668818 604s Multiply 3.0485 and 0.2910189898159272 604s Multiply -1 and 5.7011 604s Multiply -5.7011 and 0.3049091767668818 604s Multiply -1.7383177076656697 and 0.3049091767668818 604s Multiply 2.2868 and 0.5885878879015392 604s Multiply -1 and 0.3239 604s Multiply -0.3239 and 0.3049091767668818 604s Multiply -0.09876008235479301 and 0.3049091767668818 604s Multiply 1.5463 and 0.9703360197013864 604s Multiply -1 and 32.9089 604s Multiply -32.9089 and 0.3049091767668818 604s Multiply -10.034225607303636 and 0.3049091767668818 604s Multiply 0.867 and 0.04690985632547547 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 604s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 604s Multiply -1 and 20.8439 604s Multiply -20.8439 and 0.3049091767668818 604s Multiply -6.355496389611208 and 0.3049091767668818 604s Multiply 2.31 and 0.14401336487207397 604s Multiply -1 and 10.2075 604s Multiply -10.2075 and 0.3049091767668818 604s Multiply -3.1123604218479457 and 0.3049091767668818 604s Multiply 1.02 and 0.3871328922666994 604s Multiply -1 and 0.5687 604s Multiply -0.5687 and 0.3049091767668818 604s Multiply -0.17340184882732568 and 0.3049091767668818 604s Multiply 1.5886 and 0.9485015883890924 604s Multiply -1 and 51.6512 604s Multiply -51.6512 and 0.3049091767668818 604s Multiply -15.748924871021565 and 0.3049091767668818 604s Multiply 0.865 and 0.008213372031351644 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 604s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 604s Multiply -1 and 10.5109 604s Multiply -10.5109 and 0.3049091767668818 604s Multiply -3.204869866079018 and 0.3049091767668818 604s Multiply 0.493002 and 0.3763656132000126 604s Multiply -1 and 26.1257 604s Multiply -26.1257 and 0.3049091767668818 604s Multiply -7.965965679458523 and 0.3049091767668818 604s Multiply 0.322912 and 0.08813407561264751 604s Multiply -1 and 3.14236 604s Multiply -3.14236 and 0.3049091767668818 604s Multiply -0.9581344007051786 and 0.3049091767668818 604s Multiply 0.140191 and 0.746661030437359 604s Multiply -1 and 57.7997 604s Multiply -57.7997 and 0.3049091767668818 604s Multiply -17.62365894437274 and 0.3049091767668818 604s Multiply 0.04081 and 0.004637335421289799 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s Function passed variables 0.11099266814183356 604s names in cat = {'_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.key', '_atom_type_scat.length_neutron', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.analytical_mass_percent', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3'} 604s names in cat -> ['_atom_type.symbol', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell'] 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 604s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 604s Multiply -1 and 13.2771 604s Multiply -13.2771 and 0.11099266814183356 604s Multiply -1.4736607541859386 and 0.11099266814183356 604s Multiply 3.0485 and 0.8491108472655889 604s Multiply -1 and 5.7011 604s Multiply -5.7011 and 0.11099266814183356 604s Multiply -0.6327803003434074 and 0.11099266814183356 604s Multiply 2.2868 and 0.9321756896230838 604s Multiply -1 and 0.3239 604s Multiply -0.3239 and 0.11099266814183356 604s Multiply -0.035950525211139894 and 0.11099266814183356 604s Multiply 1.5463 and 0.9960177057338953 604s Multiply -1 and 32.9089 604s Multiply -32.9089 and 0.11099266814183356 604s Multiply -3.652646616612787 and 0.11099266814183356 604s Multiply 0.867 and 0.6666987436723895 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 604s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 604s Multiply -1 and 20.8439 604s Multiply -20.8439 and 0.11099266814183356 604s Multiply -2.3135200754815646 and 0.11099266814183356 604s Multiply 2.31 and 0.7735354603668174 604s Multiply -1 and 10.2075 604s Multiply -10.2075 and 0.11099266814183356 604s Multiply -1.132957660057766 and 0.11099266814183356 604s Multiply 1.02 and 0.8818352837078964 604s Multiply -1 and 0.5687 604s Multiply -0.5687 and 0.11099266814183356 604s Multiply -0.06312153037226075 and 0.11099266814183356 604s Multiply 1.5886 and 0.9930184579202513 604s Multiply -1 and 51.6512 604s Multiply -51.6512 and 0.11099266814183356 604s Multiply -5.732904500727474 and 0.11099266814183356 604s Multiply 0.865 and 0.5292415332474728 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 604s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 604s Multiply -1 and 10.5109 604s Multiply -10.5109 and 0.11099266814183356 604s Multiply -1.1666328355719984 and 0.11099266814183356 604s Multiply 0.493002 and 0.8785454022227172 604s Multiply -1 and 26.1257 604s Multiply -26.1257 and 0.11099266814183356 604s Multiply -2.899761150073101 and 0.11099266814183356 604s Multiply 0.322912 and 0.7248052890535748 604s Multiply -1 and 3.14236 604s Multiply -3.14236 and 0.11099266814183356 604s Multiply -0.3487789206621721 and 0.11099266814183356 604s Multiply 0.140191 and 0.9620278265607721 604s Multiply -1 and 57.7997 604s Multiply -57.7997 and 0.11099266814183356 604s Multiply -6.415342920797538 and 0.11099266814183356 604s Multiply 0.04081 and 0.49063440175116685 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s Function passed variables 0.11971570659257973 604s names in cat = {'_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.key', '_atom_type_scat.length_neutron', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_number', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.analytical_mass_percent', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c3'} 604s names in cat -> ['_atom_type.symbol', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell'] 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 604s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 604s Multiply -1 and 13.2771 604s Multiply -13.2771 and 0.11971570659257973 604s Multiply -1.5894774080003404 and 0.11971570659257973 604s Multiply 3.0485 and 0.8267231443789187 604s Multiply -1 and 5.7011 604s Multiply -5.7011 and 0.11971570659257973 604s Multiply -0.6825112148549564 and 0.11971570659257973 604s Multiply 2.2868 and 0.9215416430914565 604s Multiply -1 and 0.3239 604s Multiply -0.3239 and 0.11971570659257973 604s Multiply -0.038775917365336574 and 0.11971570659257973 604s Multiply 1.5463 and 0.9953686714839597 604s Multiply -1 and 32.9089 604s Multiply -32.9089 and 0.11971570659257973 604s Multiply -3.9397122166845473 and 0.11971570659257973 604s Multiply 0.867 and 0.6239747152965283 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 604s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 604s Multiply -1 and 20.8439 604s Multiply -20.8439 and 0.11971570659257973 604s Multiply -2.495342216645073 and 0.11971570659257973 604s Multiply 2.31 and 0.7417584286682923 604s Multiply -1 and 10.2075 604s Multiply -10.2075 and 0.11971570659257973 604s Multiply -1.2219980750437576 and 0.11971570659257973 604s Multiply 1.02 and 0.8639050923674326 604s Multiply -1 and 0.5687 604s Multiply -0.5687 and 0.11971570659257973 604s Multiply -0.06808232233920009 and 0.11971570659257973 604s Multiply 1.5886 and 0.9918826021322389 604s Multiply -1 and 51.6512 604s Multiply -51.6512 and 0.11971570659257973 604s Multiply -6.183459904354654 and 0.11971570659257973 604s Multiply 0.865 and 0.4769911834315143 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 604s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 604s Multiply -1 and 10.5109 604s Multiply -10.5109 and 0.11971570659257973 604s Multiply -1.258319820423946 and 0.11971570659257973 604s Multiply 0.493002 and 0.8601567435315477 604s Multiply -1 and 26.1257 604s Multiply -26.1257 and 0.11971570659257973 604s Multiply -3.12765663572576 and 0.11971570659257973 604s Multiply 0.322912 and 0.6876814038335245 604s Multiply -1 and 3.14236 604s Multiply -3.14236 and 0.11971570659257973 604s Multiply -0.3761898477682588 and 0.11971570659257973 604s Multiply 0.140191 and 0.9559632257698577 604s Multiply -1 and 57.7997 604s Multiply -57.7997 and 0.11971570659257973 604s Multiply -6.919531926339131 and 0.11971570659257973 604s Multiply 0.04081 and 0.43675772011205416 604s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 604s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_l', '_refln.index_h', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.f_meas'] 604s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 604s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 604s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 604s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 604s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505} 604s names in cat = {'_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.B_22', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.occupancy', '_atom_site.chemical_conn_number', '_atom_site.constraints', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su'} 604s names in cat -> ['_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.label', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site_aniso.U_22'] 604s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 604s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 604s Executing function for _atom_site.site_symmetry_multiplicity: 604s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 604s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 604s Executing function for _atom_site.fract_xyz: 604s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 604s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 604s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 604s Function passed variables 0.5505 0.6374 0.1605 604s Function passed variables 0.4009 0.5162 0.229 604s Function passed variables 0.2501 0.5707 0.6014 604s Function passed variables 0.417 0.693 0.4954 604s Function passed variables 0.3145 0.6704 0.6425 604s Function passed variables 0.2789 0.7488 0.8378 604s Function passed variables 0.3417 0.8529 0.8859 604s Function passed variables 0.4445 0.8778 0.7425 604s Function passed variables 0.4797 0.7975 0.5487 604s Function passed variables 0.4549 0.6092 0.2873 604s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy'] 604s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 604s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 604s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 605s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Function passed variables [0.5505, 0.6374, 0.1605] 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.operation_xyz'] 605s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 605s Aliases for _space_group_symop.r: [] 605s Executing function for _space_group_symop.r: 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 605s Aliases for _space_group_symop.seitz_matrix: [] 605s Executing function for _space_group_symop.seitz_matrix: 605s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 605s Function passed variables '+x,+y,+z' 605s Multiply 1 and 1 605s Multiply 1 and 1 605s Multiply 1 and 1 605s Function passed variables '1/2-x,1/2+y,-z' 605s Multiply 1 and 1 605s Multiply -1 and 1 605s Multiply 1 and 1 605s Multiply 1 and 1 605s Multiply -1 and 1 605s Function passed variables '-x,-y,-z' 605s Multiply -1 and 1 605s Multiply -1 and 1 605s Multiply -1 and 1 605s Function passed variables '1/2+x,1/2-y,+z' 605s Multiply 1 and 1 605s Multiply 1 and 1 605s Multiply 1 and 1 605s Multiply -1 and 1 605s Multiply 1 and 1 605s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 605s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 605s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 605s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 605s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 605s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 605s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 605s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 605s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 605s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 605s Aliases for _space_group_symop.t: [] 605s Executing function for _space_group_symop.t: 605s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Function passed variables array([[1., 0., 0., 0.], 605s [0., 1., 0., 0.], 605s [0., 0., 1., 0.], 605s [0., 0., 0., 1.]]) 605s Function passed variables array([[-1. , 0. , 0. , 0.5], 605s [ 0. , 1. , 0. , 0.5], 605s [ 0. , 0. , -1. , 0. ], 605s [ 0. , 0. , 0. , 1. ]]) 605s Function passed variables array([[-1., 0., 0., 0.], 605s [ 0., -1., 0., 0.], 605s [ 0., 0., -1., 0.], 605s [ 0., 0., 0., 1.]]) 605s Function passed variables array([[ 1. , 0. , 0. , 0.5], 605s [ 0. , -1. , 0. , 0.5], 605s [ 0. , 0. , 1. , 0. ], 605s [ 0. , 0. , 0. , 1. ]]) 605s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.operation_xyz'] 605s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 605s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 605s Aliases for _space_group.multiplicity: [] 605s Executing function for _space_group.multiplicity: 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Set _space_group.multiplicity to derived value 4 605s Function passed variables [0.4009, 0.5162, 0.229] 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group.multiplicity: is_value True provide_value True value 4 605s Function passed variables [0.2501, 0.5707, 0.6014] 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group.multiplicity: is_value True provide_value True value 4 605s Function passed variables [0.417, 0.693, 0.4954] 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group.multiplicity: is_value True provide_value True value 4 605s Function passed variables [0.3145, 0.6704, 0.6425] 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group.multiplicity: is_value True provide_value True value 4 605s Function passed variables [0.2789, 0.7488, 0.8378] 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group.multiplicity: is_value True provide_value True value 4 605s Function passed variables [0.3417, 0.8529, 0.8859] 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group.multiplicity: is_value True provide_value True value 4 605s Function passed variables [0.4445, 0.8778, 0.7425] 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group.multiplicity: is_value True provide_value True value 4 605s Function passed variables [0.4797, 0.7975, 0.5487] 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group.multiplicity: is_value True provide_value True value 4 605s Function passed variables [0.4549, 0.6092, 0.2873] 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s _space_group.multiplicity: is_value True provide_value True value 4 605s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy'] 605s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 605s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 605s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 605s Executing function for _atom_site.type_symbol: 605s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s Function passed variables 'o1' 605s Function passed variables 'o2' 605s Function passed variables 'o3' 605s Function passed variables 'c1' 605s Function passed variables 'c2' 605s Function passed variables 'c3' 605s Function passed variables 'c4' 605s Function passed variables 'c5' 605s Function passed variables 'c6' 605s Function passed variables 'c7' 605s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy'] 605s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 605s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 605s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 605s Executing function for _atom_type_scat.dispersion: 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s Function passed variables 0.047 0.032 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 605s Aliases for _reflns.apply_dispersion_to_fcalc: [] 605s **Tried pullbacks, obtained for reflns {} 605s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 605s Function passed variables 0.017 0.009 605s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 605s Function passed variables 0.0 0.0 605s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 605s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b4'] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 605s Turning [2.2868, 1.02, 0.322912] into string 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 605s Multiply 4.0 and (4.072055605205534+0.032j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 605s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 605s Executing function for _atom_site.tensor_beta: 605s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 605s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 605s Function passed variables 'o1' 'uani' 0.035 None 605s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 605s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 605s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 605s Aliases for _atom_site_aniso.matrix_u: [] 605s Executing function for _atom_site_aniso.matrix_u: 605s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 605s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 605s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 605s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 605s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 605s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 605s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 605s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 605s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 605s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 605s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 605s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 605s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 605s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 605s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 605s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 605s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.u_11', '_atom_site_aniso.u_12', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13', '_atom_site_aniso.label', '_atom_site_aniso.u_22'] 605s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 605s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 605s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 605s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 605s Aliases for _cell.convert_uij_to_betaij: [] 605s Executing function for _cell.convert_uij_to_betaij: 605s Multiply 1.4142 and 3.141592653589793 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 605s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 605s Executing function for _cell.reciprocal_length_a: 605s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 605s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 605s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 605s Executing function for _cell.reciprocal_length_b: 605s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 605s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 605s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 605s Executing function for _cell.reciprocal_length_c: 605s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 605s Set _cell.reciprocal_length_c to derived value 0.20327278451125455 605s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 605s [0. , 0.08920574, 0. ], 605s [0. , 0. , 0.20327278]]) 605s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) 605s Multiply matrix([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 605s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 605s [-0.00317061, 0.01307879, -0.00277429], 605s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) 605s Function passed variables 'o2' 'uiso' 0.033 None 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 605s Aliases for _cell.convert_uiso_to_uij: [] 605s Executing function for _cell.convert_uiso_to_uij: 605s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 605s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 605s Executing function for _cell.reciprocal_angle_beta: 605s _cell.angle_alpha: is_value False provide_value True value '90.00000' 605s _cell.angle_gamma: is_value False provide_value True value '90.00000' 605s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 605s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 605s _cell.angle_alpha: is_value False provide_value True value '90.00000' 605s _cell.angle_gamma: is_value False provide_value True value '90.00000' 605s Multiply 1.0 and 1.0 605s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 605s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 605s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 605s Executing function for _cell.reciprocal_angle_alpha: 605s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 605s _cell.angle_gamma: is_value False provide_value True value '90.00000' 605s Multiply -0.014539825647274367 and 6.123233995736766e-17 605s _cell.angle_alpha: is_value False provide_value True value '90.00000' 605s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 605s _cell.angle_gamma: is_value False provide_value True value '90.00000' 605s Multiply 0.9998942911478927 and 1.0 605s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 605s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 605s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 605s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 605s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 605s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 605s Multiply array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 605s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 605s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 605s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 605s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 605s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) 605s Function passed variables 'o3' 'uani' 0.043 None 605s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 605s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 605s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 605s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 605s Multiply array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 605s [-0.003, 0.033, -0.007], 605s [ 0.018, -0.007, 0.064]]) 605s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 605s [-0.00118898, 0.01307879, -0.00277429], 605s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) 605s Function passed variables 'c1' 'uani' 0.029 None 605s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 605s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 605s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 605s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 605s Multiply array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 605s [ 0. , 0.036, -0.004], 605s [ 0.005, -0.004, 0.023]]) 605s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 605s [ 0. , 0.01426777, -0.00158531], 605s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) 605s Function passed variables 'c2' 'uani' 0.031 None 605s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 605s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 605s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 605s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 605s Multiply array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 605s [ 0.003, 0.032, -0.007], 605s [ 0.003, -0.007, 0.035]]) 605s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 605s [ 0.00118898, 0.01268246, -0.00277429], 605s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) 605s Function passed variables 'c3' 'uani' 0.04 None 605s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 605s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 605s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 605s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 605s Multiply array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 605s [ 0.011, 0.041, -0.01 ], 605s [ 0.003, -0.01 , 0.035]]) 605s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 605s [ 0.0043596 , 0.0162494 , -0.00396327], 605s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) 605s Function passed variables 'c4' 'uani' 0.045 None 605s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 605s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 605s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 605s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 605s Multiply array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 605s [ 0.014, 0.034, -0.01 ], 605s [-0.006, -0.01 , 0.045]]) 605s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 605s [ 0.00554858, 0.01347511, -0.00396327], 605s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) 605s Function passed variables 'c5' 'uani' 0.045 None 605s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 605s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 605s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 605s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 605s Multiply array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 605s [ 0.011, 0.042, -0.01 ], 605s [-0.002, -0.01 , 0.035]]) 605s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 605s [ 0.0043596 , 0.01664573, -0.00396327], 605s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) 605s Function passed variables 'c6' 'uani' 0.038 None 605s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 605s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 605s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 605s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 605s Multiply array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 605s [ 0.003, 0.026, -0.005], 605s [-0.002, -0.005, 0.044]]) 605s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 605s [ 0.00118898, 0.0103045 , -0.00198163], 605s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) 605s Function passed variables 'c7' 'uani' 0.029 None 605s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.B_33', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'} 605s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 605s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 605s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 605s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 605s Multiply array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 605s [ 0.005, 0.028, -0.002], 605s [ 0.006, -0.002, 0.031]]) 605s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 605s [ 0.00198163, 0.01109715, -0.00079265], 605s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 605s [0. , 0.39632687, 0. ], 605s [0. , 0. , 0.90310853]]) 605s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy'] 605s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 605s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 605s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 605s Aliases for _space_group_symop.rt: [] 605s Executing function for _space_group_symop.rt: 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Function passed variables array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Function passed variables array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Function passed variables array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Function passed variables array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.operation_xyz'] 605s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 605s Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] 605s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 605s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 605s Multiply 6.283185307179586 and 0.48150000000000004 605s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 605s [-0.00122291, 0.00518347, -0.00250548], 605s [ 0.00592163, -0.00250548, 0.03507102]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 605s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 605s Multiply 6.283185307179586 and -0.48150000000000004 605s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 605s [-0.00122291, 0.00518347, -0.00250548], 605s [ 0.00592163, -0.00250548, 0.03507102]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 605s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 605s Multiply 6.283185307179586 and -0.48150000000000004 605s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 605s [-0.00122291, 0.00518347, -0.00250548], 605s [ 0.00592163, -0.00250548, 0.03507102]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 605s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 605s Multiply 6.283185307179586 and 0.48150000000000004 605s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 605s Multiply 4.0 and (4.072055605205534+0.032j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 605s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 605s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 605s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 605s Multiply 6.283185307179586 and 0.687 605s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 605s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 605s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 605s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 605s Multiply 6.283185307179586 and -0.687 605s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 605s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 605s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 605s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 605s Multiply 6.283185307179586 and -0.687 605s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 605s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 605s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 605s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 605s Multiply 6.283185307179586 and 0.687 605s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 605s Multiply 4.0 and (4.072055605205534+0.032j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 605s [-0.00045859, 0.00518347, -0.00250548], 605s [ 0.00626996, -0.00250548, 0.05219872]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 605s Multiply (16.288222420822137+0.128j) and 0.625134479785285 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 605s Multiply 6.283185307179586 and 1.8042000000000002 605s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 605s [-0.00045859, 0.00518347, -0.00250548], 605s [ 0.00626996, -0.00250548, 0.05219872]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 605s Multiply (16.288222420822137+0.128j) and 0.625134479785285 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 605s Multiply 6.283185307179586 and -1.8042000000000002 605s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 605s [-0.00045859, 0.00518347, -0.00250548], 605s [ 0.00626996, -0.00250548, 0.05219872]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 605s Multiply (16.288222420822137+0.128j) and 0.625134479785285 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 605s Multiply 6.283185307179586 and -1.8042000000000002 605s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 605s [-0.00045859, 0.00518347, -0.00250548], 605s [ 0.00626996, -0.00250548, 0.05219872]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 605s Multiply (16.288222420822137+0.128j) and 0.625134479785285 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 605s Multiply 6.283185307179586 and 1.8042000000000002 605s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (2.4740406130885555+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 605s [ 0. , 0.0056547 , -0.0014317 ], 605s [ 0.00174166, -0.0014317 , 0.01875892]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 605s Multiply 6.283185307179586 and 1.4862 605s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 605s [ 0. , 0.0056547 , -0.0014317 ], 605s [ 0.00174166, -0.0014317 , 0.01875892]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 605s Multiply 6.283185307179586 and -1.4862 605s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 605s [ 0. , 0.0056547 , -0.0014317 ], 605s [ 0.00174166, -0.0014317 , 0.01875892]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 605s Multiply 6.283185307179586 and -1.4862 605s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 605s [ 0. , 0.0056547 , -0.0014317 ], 605s [ 0.00174166, -0.0014317 , 0.01875892]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 605s Multiply 6.283185307179586 and 1.4862 605s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (2.4740406130885555+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 605s [ 0.00045859, 0.0050264 , -0.00250548], 605s [ 0.00104499, -0.00250548, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 605s Multiply 6.283185307179586 and 1.9274999999999998 605s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 605s [ 0.00045859, 0.0050264 , -0.00250548], 605s [ 0.00104499, -0.00250548, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 605s Multiply 6.283185307179586 and -1.9274999999999998 605s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 605s [ 0.00045859, 0.0050264 , -0.00250548], 605s [ 0.00104499, -0.00250548, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 605s Multiply 6.283185307179586 and -1.9274999999999998 605s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 605s [ 0.00045859, 0.0050264 , -0.00250548], 605s [ 0.00104499, -0.00250548, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 605s Multiply 6.283185307179586 and 1.9274999999999998 605s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (2.4740406130885555+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 605s [ 0.00168151, 0.00644007, -0.00357926], 605s [ 0.00104499, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 605s Multiply 6.283185307179586 and 2.5134 605s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 605s [ 0.00168151, 0.00644007, -0.00357926], 605s [ 0.00104499, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 605s Multiply 6.283185307179586 and -2.5134 605s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 605s [ 0.00168151, 0.00644007, -0.00357926], 605s [ 0.00104499, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 605s Multiply 6.283185307179586 and -2.5134 605s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 605s [ 0.00168151, 0.00644007, -0.00357926], 605s [ 0.00104499, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 605s Multiply 6.283185307179586 and 2.5134 605s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (2.4740406130885555+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 605s [ 0.0021401 , 0.00534055, -0.00357926], 605s [-0.00208999, -0.00357926, 0.03670223]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 605s Multiply 6.283185307179586 and 2.6577 605s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 605s [ 0.0021401 , 0.00534055, -0.00357926], 605s [-0.00208999, -0.00357926, 0.03670223]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 605s Multiply 6.283185307179586 and -2.6577 605s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 605s [ 0.0021401 , 0.00534055, -0.00357926], 605s [-0.00208999, -0.00357926, 0.03670223]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 605s Multiply 6.283185307179586 and -2.6577 605s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 605s [ 0.0021401 , 0.00534055, -0.00357926], 605s [-0.00208999, -0.00357926, 0.03670223]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 605s Multiply 6.283185307179586 and 2.6577 605s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (2.4740406130885555+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 605s [ 0.00168151, 0.00659715, -0.00357926], 605s [-0.00069666, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 605s Multiply 6.283185307179586 and 2.2275 605s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 605s [ 0.00168151, 0.00659715, -0.00357926], 605s [-0.00069666, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 605s Multiply 6.283185307179586 and -2.2275 605s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 605s [ 0.00168151, 0.00659715, -0.00357926], 605s [-0.00069666, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 605s Multiply 6.283185307179586 and -2.2275 605s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 605s [ 0.00168151, 0.00659715, -0.00357926], 605s [-0.00069666, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 605s Multiply 6.283185307179586 and 2.2275 605s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (2.4740406130885555+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 605s [ 0.00045859, 0.00408395, -0.00178963], 605s [-0.00069666, -0.00178963, 0.03588662]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 605s Multiply 6.283185307179586 and 1.6461 605s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 605s [ 0.00045859, 0.00408395, -0.00178963], 605s [-0.00069666, -0.00178963, 0.03588662]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 605s Multiply 6.283185307179586 and -1.6461 605s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 605s [ 0.00045859, 0.00408395, -0.00178963], 605s [-0.00069666, -0.00178963, 0.03588662]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 605s Multiply 6.283185307179586 and -1.6461 605s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 605s [ 0.00045859, 0.00408395, -0.00178963], 605s [-0.00069666, -0.00178963, 0.03588662]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 605s Multiply 6.283185307179586 and 1.6461 605s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (2.4740406130885555+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 605s [ 0.00076432, 0.0043981 , -0.00071585], 605s [ 0.00208999, -0.00071585, 0.02528376]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 605s Multiply 6.283185307179586 and 0.8619 605s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 605s [ 0.00076432, 0.0043981 , -0.00071585], 605s [ 0.00208999, -0.00071585, 0.02528376]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 605s Multiply 6.283185307179586 and -0.8619 605s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 605s [ 0.00076432, 0.0043981 , -0.00071585], 605s [ 0.00208999, -0.00071585, 0.02528376]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 605s Multiply 6.283185307179586 and -0.8619 605s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 605s Multiply -1 and array([0, 0, 3]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 605s [ 0.00076432, 0.0043981 , -0.00071585], 605s [ 0.00208999, -0.00071585, 0.02528376]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 605s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 605s Multiply 6.283185307179586 and 0.8619 605s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 605s _space_group.multiplicity: is_value True provide_value True value 4 605s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 605s names in cat = {'_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.B_22', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.occupancy', '_atom_site.chemical_conn_number', '_atom_site.constraints', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su'} 605s names in cat -> ['_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.label', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_22'] 605s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 605s Multiply 4.0 and (7.136183774059499+0.032j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 605s [-0.00122291, 0.00518347, -0.00250548], 605s [ 0.00592163, -0.00250548, 0.03507102]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 605s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 605s Multiply 6.283185307179586 and 0.7978999999999999 605s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 605s [-0.00122291, 0.00518347, -0.00250548], 605s [ 0.00592163, -0.00250548, 0.03507102]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 605s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 605s Multiply 6.283185307179586 and 0.9769 605s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 605s [-0.00122291, 0.00518347, -0.00250548], 605s [ 0.00592163, -0.00250548, 0.03507102]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 605s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 605s Multiply 6.283185307179586 and -0.7978999999999999 605s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 605s [-0.00122291, 0.00518347, -0.00250548], 605s [ 0.00592163, -0.00250548, 0.03507102]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 605s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 605s Multiply 6.283185307179586 and 0.023100000000000037 605s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 605s Multiply 4.0 and (7.136183774059499+0.032j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 605s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 605s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 605s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 605s Multiply 6.283185307179586 and 0.7452 605s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 605s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 605s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 605s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 605s Multiply 6.283185307179586 and 0.7872 605s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 605s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 605s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 605s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 605s Multiply 6.283185307179586 and -0.7452 605s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 605s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 605s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 605s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 605s Multiply 6.283185307179586 and 0.21280000000000002 605s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 605s Multiply 4.0 and (7.136183774059499+0.032j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 605s [-0.00045859, 0.00518347, -0.00250548], 605s [ 0.00626996, -0.00250548, 0.05219872]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 605s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 605s Multiply 6.283185307179586 and 1.1721 605s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 605s [-0.00045859, 0.00518347, -0.00250548], 605s [ 0.00626996, -0.00250548, 0.05219872]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 605s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 605s Multiply 6.283185307179586 and 0.46929999999999994 605s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 605s [-0.00045859, 0.00518347, -0.00250548], 605s [ 0.00626996, -0.00250548, 0.05219872]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 605s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 605s Multiply 6.283185307179586 and -1.1721 605s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 605s [-0.00045859, 0.00518347, -0.00250548], 605s [ 0.00626996, -0.00250548, 0.05219872]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 605s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 605s Multiply 6.283185307179586 and 0.5307000000000001 605s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (4.954241951340578+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 605s [ 0. , 0.0056547 , -0.0014317 ], 605s [ 0.00174166, -0.0014317 , 0.01875892]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 605s Multiply 6.283185307179586 and 1.1884 605s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 605s [ 0. , 0.0056547 , -0.0014317 ], 605s [ 0.00174166, -0.0014317 , 0.01875892]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 605s Multiply 6.283185307179586 and 0.6976 605s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 605s [ 0. , 0.0056547 , -0.0014317 ], 605s [ 0.00174166, -0.0014317 , 0.01875892]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 605s Multiply 6.283185307179586 and -1.1884 605s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 605s [ 0. , 0.0056547 , -0.0014317 ], 605s [ 0.00174166, -0.0014317 , 0.01875892]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 605s Multiply 6.283185307179586 and 0.30240000000000006 605s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (4.954241951340578+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 605s [ 0.00045859, 0.0050264 , -0.00250548], 605s [ 0.00104499, -0.00250548, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 605s Multiply 6.283185307179586 and 1.3129 605s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 605s [ 0.00045859, 0.0050264 , -0.00250548], 605s [ 0.00104499, -0.00250548, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 605s Multiply 6.283185307179586 and 0.5278999999999999 605s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 605s [ 0.00045859, 0.0050264 , -0.00250548], 605s [ 0.00104499, -0.00250548, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 605s Multiply 6.283185307179586 and -1.3129 605s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 605s [ 0.00045859, 0.0050264 , -0.00250548], 605s [ 0.00104499, -0.00250548, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 605s Multiply 6.283185307179586 and 0.47209999999999996 605s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (4.954241951340578+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 605s [ 0.00168151, 0.00644007, -0.00357926], 605s [ 0.00104499, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 605s Multiply 6.283185307179586 and 1.5866 605s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 605s [ 0.00168151, 0.00644007, -0.00357926], 605s [ 0.00104499, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.958730971732089 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 605s Multiply 6.283185307179586 and 0.41100000000000014 605s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 605s [ 0.00168151, 0.00644007, -0.00357926], 605s [ 0.00104499, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 605s Multiply 6.283185307179586 and -1.5866 605s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 605s [ 0.00168151, 0.00644007, -0.00357926], 605s [ 0.00104499, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.958730971732089 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 605s Multiply 6.283185307179586 and 0.589 605s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (4.954241951340578+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 605s [ 0.0021401 , 0.00534055, -0.00357926], 605s [-0.00208999, -0.00357926, 0.03670223]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 605s Multiply 6.283185307179586 and 1.7388 605s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 605s [ 0.0021401 , 0.00534055, -0.00357926], 605s [-0.00208999, -0.00357926, 0.03670223]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 605s Multiply 6.283185307179586 and 0.46699999999999997 605s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 605s [ 0.0021401 , 0.00534055, -0.00357926], 605s [-0.00208999, -0.00357926, 0.03670223]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 605s Multiply 6.283185307179586 and -1.7388 605s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 605s [ 0.0021401 , 0.00534055, -0.00357926], 605s [-0.00208999, -0.00357926, 0.03670223]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 605s Multiply 6.283185307179586 and 0.533 605s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (4.954241951340578+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 605s [ 0.00168151, 0.00659715, -0.00357926], 605s [-0.00069666, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.972403145927135 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 605s Multiply 6.283185307179586 and 1.6203 605s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 605s [ 0.00168151, 0.00659715, -0.00357926], 605s [-0.00069666, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 605s Multiply 6.283185307179586 and 0.6353000000000001 605s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 605s [ 0.00168151, 0.00659715, -0.00357926], 605s [-0.00069666, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.972403145927135 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 605s Multiply 6.283185307179586 and -1.6203 605s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 605s [ 0.00168151, 0.00659715, -0.00357926], 605s [-0.00069666, -0.00357926, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 605s Multiply 6.283185307179586 and 0.3647 605s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (4.954241951340578+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 605s [ 0.00045859, 0.00408395, -0.00178963], 605s [-0.00069666, -0.00178963, 0.03588662]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 605s Multiply 6.283185307179586 and 1.3462 605s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 605s [ 0.00045859, 0.00408395, -0.00178963], 605s [-0.00069666, -0.00178963, 0.03588662]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 605s Multiply 6.283185307179586 and 0.7487999999999999 605s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 605s [ 0.00045859, 0.00408395, -0.00178963], 605s [-0.00069666, -0.00178963, 0.03588662]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 605s Multiply 6.283185307179586 and -1.3462 605s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 605s [ 0.00045859, 0.00408395, -0.00178963], 605s [-0.00069666, -0.00178963, 0.03588662]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 605s Multiply 6.283185307179586 and 0.2512 605s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (4.954241951340578+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 605s [ 0.00076432, 0.0043981 , -0.00071585], 605s [ 0.00208999, -0.00071585, 0.02528376]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 605s Multiply 6.283185307179586 and 0.8965 605s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 605s [ 0.00076432, 0.0043981 , -0.00071585], 605s [ 0.00208999, -0.00071585, 0.02528376]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 605s Multiply 6.283185307179586 and 0.8219 605s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 605s [ 0.00076432, 0.0043981 , -0.00071585], 605s [ 0.00208999, -0.00071585, 0.02528376]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 605s Multiply 6.283185307179586 and -0.8965 605s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 605s Multiply -1 and array([0, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 605s [ 0.00076432, 0.0043981 , -0.00071585], 605s [ 0.00208999, -0.00071585, 0.02528376]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 605s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 605s Multiply 6.283185307179586 and 0.17810000000000004 605s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 605s _space_group.multiplicity: is_value True provide_value True value 4 605s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 605s names in cat = {'_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site_aniso.B_22', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.occupancy', '_atom_site.chemical_conn_number', '_atom_site.constraints', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su'} 605s names in cat -> ['_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.label', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_22'] 605s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 605s Multiply 4.0 and (7.0055715899384134+0.032j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 605s [-0.00122291, 0.00518347, -0.00250548], 605s [ 0.00592163, -0.00250548, 0.03507102]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 605s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 605s Multiply 6.283185307179586 and 1.3484 605s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 605s [-0.00122291, 0.00518347, -0.00250548], 605s [ 0.00592163, -0.00250548, 0.03507102]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 605s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 605s Multiply 6.283185307179586 and 0.9264 605s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 605s [-0.00122291, 0.00518347, -0.00250548], 605s [ 0.00592163, -0.00250548, 0.03507102]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 605s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 605s Multiply 6.283185307179586 and -1.3484 605s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 605s [-0.00122291, 0.00518347, -0.00250548], 605s [ 0.00592163, -0.00250548, 0.03507102]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 605s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 605s Multiply 6.283185307179586 and 1.0736 605s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 605s Multiply 4.0 and (7.0055715899384134+0.032j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 605s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 605s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 605s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 605s Multiply 6.283185307179586 and 1.1461000000000001 605s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 605s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 605s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 605s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 605s Multiply 6.283185307179586 and 0.8863 605s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 605s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 605s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 605s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 605s Multiply 6.283185307179586 and -1.1461000000000001 605s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 605s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 605s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 605s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 605s Multiply 6.283185307179586 and 1.1137000000000001 605s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 605s Multiply 4.0 and (7.0055715899384134+0.032j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 605s [-0.00045859, 0.00518347, -0.00250548], 605s [ 0.00626996, -0.00250548, 0.05219872]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 605s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 605s Multiply 6.283185307179586 and 1.4222000000000001 605s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 605s [-0.00045859, 0.00518347, -0.00250548], 605s [ 0.00626996, -0.00250548, 0.05219872]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 605s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 605s Multiply 6.283185307179586 and 0.7192 605s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 605s [-0.00045859, 0.00518347, -0.00250548], 605s [ 0.00626996, -0.00250548, 0.05219872]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 605s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 605s Multiply 6.283185307179586 and -1.4222000000000001 605s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 605s [-0.00045859, 0.00518347, -0.00250548], 605s [ 0.00626996, -0.00250548, 0.05219872]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 605s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 605s Multiply 6.283185307179586 and 1.2808000000000002 605s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (4.815547239854071+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 605s [ 0. , 0.0056547 , -0.0014317 ], 605s [ 0.00174166, -0.0014317 , 0.01875892]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 605s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 605s Multiply 6.283185307179586 and 1.6054 605s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 605s [ 0. , 0.0056547 , -0.0014317 ], 605s [ 0.00174166, -0.0014317 , 0.01875892]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 605s Multiply (19.262188959416285+0.036j) and 0.965677067624235 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 605s Multiply 6.283185307179586 and 0.7806 605s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 605s [ 0. , 0.0056547 , -0.0014317 ], 605s [ 0.00174166, -0.0014317 , 0.01875892]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 605s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 605s Multiply 6.283185307179586 and -1.6054 605s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 605s [ 0. , 0.0056547 , -0.0014317 ], 605s [ 0.00174166, -0.0014317 , 0.01875892]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) 605s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 605s Multiply (19.262188959416285+0.036j) and 0.965677067624235 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[ 1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 605s Multiply 6.283185307179586 and 1.2194 605s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 605s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 605s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 605s Multiply 4.0 and 1.0 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 605s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 605s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 605s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 605s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 605s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 605s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 605s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 605s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 605s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 605s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 605s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 605s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 605s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 605s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 605s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 605s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 605s Multiply 4.0 and (4.815547239854071+0.009j) 605s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 605s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 605s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 605s [ 0.00045859, 0.0050264 , -0.00250548], 605s [ 0.00104499, -0.00250548, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) 605s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 605s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[1., 0., 0.], 605s [0., 1., 0.], 605s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 605s Multiply 6.283185307179586 and 1.6274 605s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 605s [ 0.00045859, 0.0050264 , -0.00250548], 605s [ 0.00104499, -0.00250548, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 605s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 605s Multiply array([[-1., 0., 0.], 605s [ 0., 1., 0.], 605s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 605s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 605s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 605s Multiply 6.283185307179586 and 0.7133999999999999 605s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 605s Multiply -1 and array([1, 1, 1]) 605s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 605s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 605s [ 0.00045859, 0.0050264 , -0.00250548], 605s [ 0.00104499, -0.00250548, 0.02854618]]) 605s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 605s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 605s [ 0., -1., 0.], 605s [ 0., 0., -1.]]) 605s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 605s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 606s Multiply 6.283185307179586 and -1.6274 606s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 606s [ 0.00045859, 0.0050264 , -0.00250548], 606s [ 0.00104499, -0.00250548, 0.02854618]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) 606s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 606s Multiply 6.283185307179586 and 1.2866 606s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 606s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 606s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 606s Multiply 4.0 and 1.0 606s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 606s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 606s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 606s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 606s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 606s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 606s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 606s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 606s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 606s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 606s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 606s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 606s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 606s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 606s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 606s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 606s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 606s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 606s Multiply 4.0 and (4.815547239854071+0.009j) 606s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 606s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 606s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 606s [0., 1., 0.], 606s [0., 0., 1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 606s [ 0.00168151, 0.00644007, -0.00357926], 606s [ 0.00104499, -0.00357926, 0.02854618]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 606s [0., 1., 0.], 606s [0., 0., 1.]]) 606s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[1., 0., 0.], 606s [0., 1., 0.], 606s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 606s Multiply 6.283185307179586 and 1.8655 606s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 606s [ 0., 1., 0.], 606s [ 0., 0., -1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 606s [ 0.00168151, 0.00644007, -0.00357926], 606s [ 0.00104499, -0.00357926, 0.02854618]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 606s [ 0., 1., 0.], 606s [ 0., 0., -1.]]) 606s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[-1., 0., 0.], 606s [ 0., 1., 0.], 606s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 606s Multiply 6.283185307179586 and 0.6321000000000002 606s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 606s [ 0.00168151, 0.00644007, -0.00357926], 606s [ 0.00104499, -0.00357926, 0.02854618]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) 606s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 606s Multiply 6.283185307179586 and -1.8655 606s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 606s [ 0.00168151, 0.00644007, -0.00357926], 606s [ 0.00104499, -0.00357926, 0.02854618]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) 606s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 606s Multiply 6.283185307179586 and 1.3679 606s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 606s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 606s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 606s Multiply 4.0 and 1.0 606s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 606s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 606s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 606s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 606s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 606s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 606s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 606s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 606s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 606s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 606s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 606s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 606s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 606s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 606s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 606s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 606s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 606s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 606s Multiply 4.0 and (4.815547239854071+0.009j) 606s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 606s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 606s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 606s [0., 1., 0.], 606s [0., 0., 1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 606s [ 0.0021401 , 0.00534055, -0.00357926], 606s [-0.00208999, -0.00357926, 0.03670223]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 606s [0., 1., 0.], 606s [0., 0., 1.]]) 606s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[1., 0., 0.], 606s [0., 1., 0.], 606s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 606s Multiply 6.283185307179586 and 2.0805 606s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 606s [ 0., 1., 0.], 606s [ 0., 0., -1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 606s [ 0.0021401 , 0.00534055, -0.00357926], 606s [-0.00208999, -0.00357926, 0.03670223]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 606s [ 0., 1., 0.], 606s [ 0., 0., -1.]]) 606s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[-1., 0., 0.], 606s [ 0., 1., 0.], 606s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 606s Multiply 6.283185307179586 and 0.6253000000000001 606s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 606s [ 0.0021401 , 0.00534055, -0.00357926], 606s [-0.00208999, -0.00357926, 0.03670223]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) 606s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 606s Multiply 6.283185307179586 and -2.0805 606s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 606s [ 0.0021401 , 0.00534055, -0.00357926], 606s [-0.00208999, -0.00357926, 0.03670223]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) 606s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 606s Multiply 6.283185307179586 and 1.3747 606s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 606s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 606s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 606s Multiply 4.0 and 1.0 606s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 606s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 606s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 606s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 606s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 606s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 606s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 606s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 606s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 606s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 606s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 606s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 606s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 606s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 606s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 606s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 606s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 606s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 606s Multiply 4.0 and (4.815547239854071+0.009j) 606s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 606s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 606s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 606s [0., 1., 0.], 606s [0., 0., 1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 606s [ 0.00168151, 0.00659715, -0.00357926], 606s [-0.00069666, -0.00357926, 0.02854618]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 606s [0., 1., 0.], 606s [0., 0., 1.]]) 606s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[1., 0., 0.], 606s [0., 1., 0.], 606s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 606s Multiply 6.283185307179586 and 2.0648 606s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 606s [ 0., 1., 0.], 606s [ 0., 0., -1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 606s [ 0.00168151, 0.00659715, -0.00357926], 606s [-0.00069666, -0.00357926, 0.02854618]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 606s [ 0., 1., 0.], 606s [ 0., 0., -1.]]) 606s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[-1., 0., 0.], 606s [ 0., 1., 0.], 606s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 606s Multiply 6.283185307179586 and 0.6908 606s Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 606s [ 0.00168151, 0.00659715, -0.00357926], 606s [-0.00069666, -0.00357926, 0.02854618]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) 606s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 606s Multiply 6.283185307179586 and -2.0648 606s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 606s [ 0.00168151, 0.00659715, -0.00357926], 606s [-0.00069666, -0.00357926, 0.02854618]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) 606s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 606s Multiply 6.283185307179586 and 1.3092000000000001 606s Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 606s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 606s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 606s Multiply 4.0 and 1.0 606s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 606s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 606s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 606s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 606s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 606s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 606s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 606s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 606s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 606s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 606s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 606s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 606s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 606s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 606s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 606s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 606s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 606s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 606s Multiply 4.0 and (4.815547239854071+0.009j) 606s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 606s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 606s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 606s [0., 1., 0.], 606s [0., 0., 1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 606s [ 0.00045859, 0.00408395, -0.00178963], 606s [-0.00069666, -0.00178963, 0.03588662]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 606s [0., 1., 0.], 606s [0., 0., 1.]]) 606s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[1., 0., 0.], 606s [0., 1., 0.], 606s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 606s Multiply 6.283185307179586 and 1.8259 606s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 606s [ 0., 1., 0.], 606s [ 0., 0., -1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 606s [ 0.00045859, 0.00408395, -0.00178963], 606s [-0.00069666, -0.00178963, 0.03588662]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 606s [ 0., 1., 0.], 606s [ 0., 0., -1.]]) 606s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[-1., 0., 0.], 606s [ 0., 1., 0.], 606s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 606s Multiply 6.283185307179586 and 0.7690999999999999 606s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 606s [ 0.00045859, 0.00408395, -0.00178963], 606s [-0.00069666, -0.00178963, 0.03588662]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) 606s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 606s Multiply 6.283185307179586 and -1.8259 606s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 606s [ 0.00045859, 0.00408395, -0.00178963], 606s [-0.00069666, -0.00178963, 0.03588662]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) 606s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 606s Multiply 6.283185307179586 and 1.2309 606s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 606s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 606s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 606s Multiply 4.0 and 1.0 606s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 606s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 606s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 606s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 606s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 606s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 606s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 606s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 606s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 606s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 606s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 606s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 606s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 606s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 606s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 606s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 606s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 606s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 606s Multiply 4.0 and (4.815547239854071+0.009j) 606s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id'} 606s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 606s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 606s [0., 1., 0.], 606s [0., 0., 1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 606s [ 0.00076432, 0.0043981 , -0.00071585], 606s [ 0.00208999, -0.00071585, 0.02528376]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 606s [0., 1., 0.], 606s [0., 0., 1.]]) 606s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[1., 0., 0.], 606s [0., 1., 0.], 606s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 606s Multiply 6.283185307179586 and 1.3514 606s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 606s [ 0., 1., 0.], 606s [ 0., 0., -1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 606s [ 0.00076432, 0.0043981 , -0.00071585], 606s [ 0.00208999, -0.00071585, 0.02528376]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 606s [ 0., 1., 0.], 606s [ 0., 0., -1.]]) 606s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[-1., 0., 0.], 606s [ 0., 1., 0.], 606s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 606s Multiply 6.283185307179586 and 0.8669999999999999 606s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 606s [ 0.00076432, 0.0043981 , -0.00071585], 606s [ 0.00208999, -0.00071585, 0.02528376]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) 606s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 606s Multiply array([[-1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 606s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 606s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 606s Multiply 6.283185307179586 and -1.3514 606s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 606s Multiply -1 and array([1, 1, 1]) 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) 606s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 606s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 606s [ 0.00076432, 0.0043981 , -0.00071585], 606s [ 0.00208999, -0.00071585, 0.02528376]]) 606s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 606s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 606s [ 0., -1., 0.], 606s [ 0., 0., 1.]]) 606s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 606s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 606s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 609s x_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 609s Multiply array([[ 1., 0., 0.], 609s [ 0., -1., 0.], 609s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 609s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 609s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 609s Multiply 6.283185307179586 and 1.133 609s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 609s _space_group.multiplicity: is_value True provide_value True value 4 609s Adding _refln.f_complex, found pre-existing names: ['_refln.index_l', '_refln.index_h', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.f_meas', '_refln.form_factor_table'] 609s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 609s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 609s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex']} 609s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 609s Function passed variables (-24.483011935688957-0.14531513873147306j) 609s Function passed variables (-32.10013070476692-0.022105624142555236j) 609s Function passed variables (6.968572973478574+0.03567944175180271j) 609s Adding _refln.f_calc, found pre-existing names: ['_refln.index_l', '_refln.index_h', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.f_complex', '_refln.index_k', '_refln.f_meas', '_refln.form_factor_table'] 609s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 609s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 609s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 609s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc']} 609s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 609s Result: [24.483443179680272, 32.10013831623999, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 609s CIF_CORE3.0.06 is a DDLm dictionary 609s Import mode All applied to following frames 611s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 611s TEMPL_ATTR1.4.08 is a DDLm dictionary 611s Import mode All applied to following frames 611s [] 611s Loopable cats:[] 611s Expansion list:{} 611s Expansion cat/obj values: {} 611s Keys for categories{} 611s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 611s COM_VAL1.4.05 is a DDLm dictionary 611s Import mode All applied to following frames 611s [] 611s Loopable cats:[] 611s Expansion list:{} 611s Expansion cat/obj values: {} 611s Keys for categories{} 611s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 611s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 611s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 611s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 611s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 611s Doing full dictionary initialisation 611s Target id: _exptl_crystal_face.hkl 611s Found explicit loop category alias: f for exptl_crystal_face 611s Target id: _space_group_symop.seitz_matrix 611s Target id: _geom_bond.distance 611s Found explicit loop category alias: b for geom_bond 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_site 611s Target id: atom_type 611s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 611s typelist = list() 611s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 611s print('names in cat = %s' % repr(__pyallitems)) 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('names in cat -> %s' % repr(__pycitems)) 611s if len(__pycitems)==0: 611s __pydummy = ciffile['_atom_site.label'] 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('After category creation, names in cat ->' + repr(__pycitems)) 611s 611s __loop_range1 = range(len(ciffile[__pycitems[0]])) 611s for __pi1 in __loop_range1: 611s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 611s if type not in typelist: 611s typelist = drel_runtime.aug_append(typelist,type) 611s 611s 611s 611s for type in copy(typelist): 611s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 611s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 611s 611s 611s 611s Target id: _atom_sites_fract_transform.vector 611s Found explicit loop category alias: t for atom_sites_fract_transform 611s Target id: _display_colour.rgb 611s Found explicit loop category alias: c for display_colour 611s Target id: _diffrn_reflns.limit_max 611s Found explicit loop category alias: t for diffrn_reflns 611s Target id: _geom_hbond.distance_da 611s Found explicit loop category alias: g for geom_hbond 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_site 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_site 611s Target id: _reflns.limit_max 611s Found explicit loop category alias: t for reflns 611s Target id: _atom_site_aniso.matrix_b 611s Found explicit loop category alias: a for atom_site_aniso 611s Target id: _refln.intensity_calc 611s Target id: _refln.f_squared_meas_su 611s Target id: _atom_type.number_in_cell 611s Found explicit loop category alias: t for atom_type 611s Target id: _space_group_symop.rt 611s Target id: _space_group_symop.r 611s Target id: _cell.volume 611s Found explicit loop category alias: c for cell 611s Target id: _exptl_crystal.colour 611s Target id: _space_group.multiplicity 611s Target id: geom_torsion 611s Syntax error at position 1410, line 55704 token =, value = 611s Surrounding text: .atom_site_label_1 = m1.label 611s .atom_site_label_2 *= m2.label 611s .atom_site_label_3 = m3.label 611s 611s Syntax error in method for geom_torsion; leaving as is 611s ("", 'SyntaxError()') 611s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 611s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 611s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 611s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 611s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 611s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 611s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 611s tok = call_errorfunc(self.errorfunc, errtoken, self) 611s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 611s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 611s r = errorfunc(token) 611s ^^^^^^^^^^^^^^^^ 611s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 611s raise SyntaxError 611s None 611s Target id: geom_contact 611s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 611s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 611s print('names in cat = %s' % repr(__pyallitems)) 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('names in cat -> %s' % repr(__pycitems)) 611s if len(__pycitems)==0: 611s __pydummy = ciffile['_model_site.label'] 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('After category creation, names in cat ->' + repr(__pycitems)) 611s 611s __loop_range1 = range(len(ciffile[__pycitems[0]])) 611s for __pi1 in __loop_range1: 611s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 611s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 611s 611s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 611s print('names in cat = %s' % repr(__pyallitems)) 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('names in cat -> %s' % repr(__pycitems)) 611s if len(__pycitems)==0: 611s __pydummy = ciffile['_model_site.label'] 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('After category creation, names in cat ->' + repr(__pycitems)) 611s 611s __loop_range2 = range(len(ciffile[__pycitems[0]])) 611s for __pi2 in __loop_range2: 611s if ciffile["_model_site.symop"][__pi2]!='1_555': 611s continue 611s 611s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 611s 611s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 611s 611s label = ciffile["_model_site.label"][__pi2] 611s 611s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 611s print('names in cat = %s' % repr(__pyallitems)) 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('names in cat -> %s' % repr(__pycitems)) 611s if len(__pycitems)==0: 611s __pydummy = ciffile['_space_group_symop.id'] 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('After category creation, names in cat ->' + repr(__pycitems)) 611s 611s __loop_range3 = range(len(ciffile[__pycitems[0]])) 611s for ns in __loop_range3: 611s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 611s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 611s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 611s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 611s tran = list( StarList([i,j,k])) 611s bxyz = drel_runtime.drel_add(axyz,tran) 611s 611s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 611s 611s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 611s 611s if dradc: 611s continue 611s 611s 611s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 611s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 611s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 611s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 611s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 611s 611s 611s 611s 611s 611s 611s 611s 611s 611s 611s 611s 611s Target id: _atom_site_aniso.type_symbol 611s Target id: _atom_site.type_symbol 611s Target id: _refine_diff.density_min 611s Target id: _atom_sites_cartn_transform.mat_13 611s Target id: _geom_hbond.angle_dha 611s Found explicit loop category alias: a for geom_hbond 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_site 611s Target id: _atom_type_scat.cromer_mann_coeffs 611s Found explicit loop category alias: t for atom_type_scat 611s Target id: _model_site.radius_contact 611s Found explicit loop category alias: m for model_site 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_type 611s Target id: _atom_sites_cartn_transform.vector 611s Target id: _cell.reciprocal_angle_alpha 611s Found explicit loop category alias: c for cell 611s Target id: _cell.reciprocal_vector_b 611s Found explicit loop category alias: c for cell 611s Target id: _model_site.type_symbol 611s Target id: _refine_ls.f_calc_precision 611s Target id: _model_site.adp_eigen_system 611s Target id: _cell.reciprocal_orthogonal_matrix 611s Target id: _refine_diff.density_rms 611s Target id: _atom_sites_cartn_transform.mat_33 611s Target id: _atom_sites_cartn_transform.matrix 611s Target id: _cell.reciprocal_angle_gamma 611s Found explicit loop category alias: c for cell 611s Target id: _refln.f_squared_meas 611s Target id: _refln.b_meas 611s Target id: _reflns_shell.d_res_limits 611s Found explicit loop category alias: s for reflns_shell 611s Target id: _cell.vector_c 611s Target id: _space_group_symop.t 611s Target id: _atom_sites_fract_transform.matrix 611s Found explicit loop category alias: a for atom_sites_fract_transform 611s Target id: _refine_diff.density_max 611s Target id: _diffrn_orient_matrix.ubij 611s Found explicit loop category alias: o for diffrn_orient_matrix 611s Target id: _cell.metric_tensor 611s Found explicit loop category alias: c for cell 611s Target id: _diffrn_standard_refln.hkl 611s Found explicit loop category alias: d for diffrn_standard_refln 611s Target id: _atom_site.site_symmetry_multiplicity 611s Found explicit loop category alias: a for atom_site 611s Target id: _refln.hkl 611s Found explicit loop category alias: r for refln 611s Target id: _atom_sites_cartn_transform.mat_22 611s Target id: _refln.a_meas 611s Target id: _model_site.radius_bond 611s Found explicit loop category alias: m for model_site 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_type 611s Target id: _cell.orthogonal_matrix 611s Found explicit loop category alias: c for cell 611s Target id: _refln.sin_theta_over_lambda 611s Found explicit loop category alias: r for refln 611s Target id: _atom_type_scat.dispersion_real 611s Found explicit loop category alias: q for atom_type_scat 611s Target id: _cell.reciprocal_vector_a 611s Found explicit loop category alias: c for cell 611s Target id: geom_bond 611s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 611s dmin = ciffile['_geom.bond_distance_min'] 611s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 611s print('names in cat = %s' % repr(__pyallitems)) 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('names in cat -> %s' % repr(__pycitems)) 611s if len(__pycitems)==0: 611s __pydummy = ciffile['_model_site.label'] 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('After category creation, names in cat ->' + repr(__pycitems)) 611s 611s __loop_range1 = range(len(ciffile[__pycitems[0]])) 611s for i in __loop_range1: 611s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 611s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 611s print('names in cat = %s' % repr(__pyallitems)) 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('names in cat -> %s' % repr(__pycitems)) 611s if len(__pycitems)==0: 611s __pydummy = ciffile['_model_site.label'] 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('After category creation, names in cat ->' + repr(__pycitems)) 611s 611s __loop_range2 = range(len(ciffile[__pycitems[0]])) 611s for j in __loop_range2: 611s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 611s continue 611s 611s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 611s 611s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 611s continue 611s 611s 611s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 611s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 611s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 611s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 611s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 611s 611s 611s 611s 611s 611s 611s Target id: _refln.b_calc 611s Target id: _geom_hbond.distance_dh 611s Found explicit loop category alias: g for geom_hbond 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_site 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_site 611s Target id: _atom_site.fract_xyz 611s Found explicit loop category alias: a for atom_site 611s Target id: _geom_hbond.distance_ha 611s Found explicit loop category alias: g for geom_hbond 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_site 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_site 611s Target id: _refln.f_complex 611s Found explicit loop category alias: r for refln 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_type_scat 611s Target id: _cell.atomic_mass 611s Target id: _cell.convert_uiso_to_uij 611s Found explicit loop category alias: c for cell 611s Target id: _atom_type_scat.hi_ang_fox_coeffs 611s Found explicit loop category alias: t for atom_type_scat 611s Target id: _atom_sites_cartn_transform.mat_21 611s Target id: _refln.phase_calc 611s Target id: _atom_sites_cartn_transform.mat_12 611s Target id: _exptl_crystal.density_diffrn 611s Target id: _model_site.adp_matrix_beta 611s Found explicit loop category alias: m for model_site 611s Set sub_subject to atom_site 611s Set sub_subject to space_group_symop 611s Target id: _diffrn_reflns_transf_matrix.tij 611s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 611s Target id: geom_angle 611s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 611s dmin = ciffile['_geom.bond_distance_min'] 611s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 611s print('names in cat = %s' % repr(__pyallitems)) 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('names in cat -> %s' % repr(__pycitems)) 611s if len(__pycitems)==0: 611s __pydummy = ciffile['_model_site.label'] 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('After category creation, names in cat ->' + repr(__pycitems)) 611s 611s __loop_range1 = range(len(ciffile[__pycitems[0]])) 611s for i in __loop_range1: 611s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 611s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 611s print('names in cat = %s' % repr(__pyallitems)) 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('names in cat -> %s' % repr(__pycitems)) 611s if len(__pycitems)==0: 611s __pydummy = ciffile['_model_site.label'] 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('After category creation, names in cat ->' + repr(__pycitems)) 611s 611s __loop_range2 = range(len(ciffile[__pycitems[0]])) 611s for j in __loop_range2: 611s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 611s continue 611s 611s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 611s 611s d1 = numpy.linalg.norm( v1) 611s 611s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 611s continue 611s 611s 611s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 611s 611s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 611s print('names in cat = %s' % repr(__pyallitems)) 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('names in cat -> %s' % repr(__pycitems)) 611s if len(__pycitems)==0: 611s __pydummy = ciffile['_model_site.label'] 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('After category creation, names in cat ->' + repr(__pycitems)) 611s 611s __loop_range3 = range(len(ciffile[__pycitems[0]])) 611s __loop_range3 = [a for a in __loop_range3 if a > j] 611s for k in __loop_range3: 611s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 611s continue 611s 611s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 611s 611s d2 = numpy.linalg.norm( v2) 611s 611s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 611s continue 611s 611s 611s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 611s 611s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 611s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 611s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 611s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 611s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 611s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 611s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 611s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 611s 611s 611s 611s 611s 611s 611s 611s 611s Target id: _atom_type_scat.dispersion 611s Found explicit loop category alias: s for atom_type_scat 611s Target id: _cell.reciprocal_length_a 611s Target id: _diffrn_reflns.limit_min 611s Found explicit loop category alias: t for diffrn_reflns 611s Target id: _geom_contact.distance 611s Found explicit loop category alias: c for geom_contact 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_site 611s Target id: _geom_angle.value 611s Found explicit loop category alias: a for geom_angle 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_site 611s Target id: _reflns.limit_min 611s Found explicit loop category alias: t for reflns 611s Target id: _diffrn_orient_refln.hkl 611s Found explicit loop category alias: a for diffrn_orient_refln 611s Target id: _model_site.fract_xyz 611s Found explicit loop category alias: m for model_site 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_site 611s Target id: _refln.f_meas 611s Target id: _diffrn_refln.hkl 611s Found explicit loop category alias: a for diffrn_refln 611s Target id: _cell.vector_a 611s Target id: _refln.a_calc 611s Target id: _atom_site_aniso.matrix_u 611s Found explicit loop category alias: a for atom_site_aniso 611s Target id: _space_group.crystal_system 611s Target id: _cell.convert_uij_to_betaij 611s Found explicit loop category alias: c for cell 611s Target id: _refln.f_squared_calc 611s Target id: _atom_sites_cartn_transform.mat_31 611s Target id: _cell.reciprocal_vector_c 611s Found explicit loop category alias: c for cell 611s Target id: _refln.f_meas_su 611s Target id: _cell.vector_b 611s Target id: _atom_sites_cartn_transform.mat_23 611s Target id: _atom_site.tensor_beta 611s Found explicit loop category alias: a for atom_site 611s Target id: _atom_sites_cartn_transform.mat_32 611s Target id: _atom_type.radius_contact 611s Target id: _refln.f_calc 611s Target id: _cell.reciprocal_length_c 611s Target id: _atom_type_scat.dispersion_imag 611s Found explicit loop category alias: q for atom_type_scat 611s Target id: model_site 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_type 611s Found category used as item tag: subscribing 611s Set sub_subject to atom_type 611s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 611s atomlist = list() 611s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 611s print('names in cat = %s' % repr(__pyallitems)) 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('names in cat -> %s' % repr(__pycitems)) 611s if len(__pycitems)==0: 611s __pydummy = ciffile['_atom_site.label'] 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('After category creation, names in cat ->' + repr(__pycitems)) 611s 611s __loop_range1 = range(len(ciffile[__pycitems[0]])) 611s for __pi1 in __loop_range1: 611s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 611s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 611s 611s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 611s 611s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 611s 611s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 611s 611s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 611s 611s 611s molelist = list() 611s dmin = ciffile['_geom.bond_distance_min'] 611s m = 0 611s n = 0 611s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 611s if m1!=0: 611s continue 611s 611s m = drel_runtime.aug_add(m,1) 611s 611s n = drel_runtime.aug_add(n,1) 611s 611s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 611s 611s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 611s 611s while True: 611s connect = "no" 611s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 611s if m2!=m: 611s continue 611s 611s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 611s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 611s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 611s print('names in cat = %s' % repr(__pyallitems)) 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('names in cat -> %s' % repr(__pycitems)) 611s if len(__pycitems)==0: 611s __pydummy = ciffile['_space_group_symop.id'] 611s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 611s print('After category creation, names in cat ->' + repr(__pycitems)) 611s 611s __loop_range2 = range(len(ciffile[__pycitems[0]])) 611s for ns in __loop_range2: 611s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 611s bxyz,tran = Closest( axyz,a2,ciffile) 611s 611s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 611s 611s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 611s 611s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 615s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 615s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 615s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 615s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 615s def SeitzFromJones (j,ciffile): 615s joneschrs = "123456xyz/,+- " 615s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 615s 615s axis = 0 615s 615s sign = 1 615s 615s inum = 0 615s 615s for i in range(0,numpy.subtract(len( j),1)+1,1): 615s c = j[i] 615s if c not in joneschrs: 615s print( 'illegal char in symmetry xyz') 615s 615s 615s if c==' ': 615s continue 615s 615s 615s if c==',': 615s axis = drel_runtime.aug_add(axis,1) 615s inum = 0 615s 615s sign = 1 615s 615s 615s elif c=='+': 615s sign = drel_runtime.drel_dot(+1,1) 615s 615s elif c=='-': 615s sign = drel_runtime.drel_dot(-1,1) 615s 615s elif c=='x': 615s s[axis,0] = sign 615s 615s elif c=='y': 615s s[axis,1] = sign 615s 615s elif c=='z': 615s s[axis,2] = sign 615s 615s else: 615s if inum==0: 615s m = int( c) 615s 615s if inum==1 and c!='/': 615s print( 'illegal num in symmetry xyz') 615s 615s 615s if inum==2: 615s n = int( c) 615s if n==5: 615s print( 'illegal translation in symmetry xyz') 615s 615s 615s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 615s 615s sign = 1 615s 615s 615s 615s inum = drel_runtime.aug_add(inum,1) 615s 615s 615s 615s 615s 615s SeitzFromJones = s 615s 615s 615s return SeitzFromJones 615s 615s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 615s def SymLat (s,ciffile): 615s if s[0]==' ': 615s v = StarList([5,5,5]) 615s 615s else: 615s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 615s 615s SymLat = numpy.subtract(v,5) 615s 615s 615s return SymLat 615s 615s Set sub_subject to space_group_symop 615s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 615s def SymEquiv (c,x,ciffile): 615s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 615s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 615s 615s 615s return SymEquiv 615s 615s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 615s def AtomType (s,ciffile): 615s m = len( s) 615s n = 1 615s 615s if m>1 and s[1] not in '0123456789': 615s n = 2 615s 615s 615s if m>2 and s[2] in '+-': 615s n = 3 615s 615s 615s if m>3 and s[3] in '+-': 615s n = 4 615s 615s 615s AtomType = s[0:n] 615s 615s 615s return AtomType 615s 615s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 615s def Symop (n,t,ciffile): 615s d = drel_runtime.drel_add(t,5) 615s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 615s 615s 615s return Symop 615s 615s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 615s def Closest (v,w,ciffile): 615s d = numpy.subtract(v,w) 615s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 615s 615s Closest = list( [drel_runtime.drel_add(v,t),t]) 615s 615s 615s return Closest 615s 615s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 615s def SymKey (s,ciffile): 615s if s=='.': 615s n = 1 615s 615s else: 615s n = int( s[0]) 615s 615s SymKey = n 615s 615s 615s return SymKey 615s 615s CIF_CORE3.0.06 is a DDLm dictionary 615s Import mode All applied to following frames 617s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 617s TEMPL_ATTR1.4.08 is a DDLm dictionary 617s Import mode All applied to following frames 617s [] 617s Loopable cats:[] 617s Expansion list:{} 617s Expansion cat/obj values: {} 617s Keys for categories{} 617s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 617s COM_VAL1.4.05 is a DDLm dictionary 617s Import mode All applied to following frames 617s [] 617s Loopable cats:[] 617s Expansion list:{} 617s Expansion cat/obj values: {} 617s Keys for categories{} 617s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 617s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 617s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 617s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 617s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 617s Doing full dictionary initialisation 617s Target id: _exptl_crystal_face.hkl 617s Found explicit loop category alias: f for exptl_crystal_face 617s Target id: _space_group_symop.seitz_matrix 617s Target id: _geom_bond.distance 617s Found explicit loop category alias: b for geom_bond 617s Found category used as item tag: subscribing 617s Set sub_subject to atom_site 617s Target id: atom_type 617s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 617s typelist = list() 617s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 617s print('names in cat = %s' % repr(__pyallitems)) 617s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 617s print('names in cat -> %s' % repr(__pycitems)) 617s if len(__pycitems)==0: 617s __pydummy = ciffile['_atom_site.label'] 617s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 617s print('After category creation, names in cat ->' + repr(__pycitems)) 617s 617s __loop_range1 = range(len(ciffile[__pycitems[0]])) 617s for __pi1 in __loop_range1: 617s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 617s if type not in typelist: 617s typelist = drel_runtime.aug_append(typelist,type) 617s 617s 617s 617s for type in copy(typelist): 617s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 617s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 617s 617s 617s 617s Target id: _atom_sites_fract_transform.vector 617s Found explicit loop category alias: t for atom_sites_fract_transform 617s Target id: _display_colour.rgb 617s Found explicit loop category alias: c for display_colour 617s Target id: _diffrn_reflns.limit_max 617s Found explicit loop category alias: t for diffrn_reflns 617s Target id: _geom_hbond.distance_da 617s Found explicit loop category alias: g for geom_hbond 617s Found category used as item tag: subscribing 617s Set sub_subject to atom_site 617s Found category used as item tag: subscribing 617s Set sub_subject to atom_site 617s Target id: _reflns.limit_max 617s Found explicit loop category alias: t for reflns 617s Target id: _atom_site_aniso.matrix_b 617s Found explicit loop category alias: a for atom_site_aniso 617s Target id: _refln.intensity_calc 617s Target id: _refln.f_squared_meas_su 617s Target id: _atom_type.number_in_cell 617s Found explicit loop category alias: t for atom_type 617s Target id: _space_group_symop.rt 617s Target id: _space_group_symop.r 617s Target id: _cell.volume 618s Found explicit loop category alias: c for cell 618s Target id: _exptl_crystal.colour 618s Target id: _space_group.multiplicity 618s Target id: geom_torsion 618s Syntax error at position 1410, line 61758 token =, value = 618s Surrounding text: .atom_site_label_1 = m1.label 618s .atom_site_label_2 *= m2.label 618s .atom_site_label_3 = m3.label 618s 618s Syntax error in method for geom_torsion; leaving as is 618s ("", 'SyntaxError()') 618s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 618s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 618s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 618s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 618s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 618s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 618s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 618s tok = call_errorfunc(self.errorfunc, errtoken, self) 618s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 618s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 618s r = errorfunc(token) 618s ^^^^^^^^^^^^^^^^ 618s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 618s raise SyntaxError 618s None 618s Target id: geom_contact 618s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 618s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_model_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range1 = range(len(ciffile[__pycitems[0]])) 618s for __pi1 in __loop_range1: 618s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 618s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 618s 618s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_model_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range2 = range(len(ciffile[__pycitems[0]])) 618s for __pi2 in __loop_range2: 618s if ciffile["_model_site.symop"][__pi2]!='1_555': 618s continue 618s 618s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 618s 618s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 618s 618s label = ciffile["_model_site.label"][__pi2] 618s 618s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_space_group_symop.id'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range3 = range(len(ciffile[__pycitems[0]])) 618s for ns in __loop_range3: 618s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 618s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 618s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 618s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 618s tran = list( StarList([i,j,k])) 618s bxyz = drel_runtime.drel_add(axyz,tran) 618s 618s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 618s 618s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 618s 618s if dradc: 618s continue 618s 618s 618s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 618s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 618s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 618s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 618s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 618s 618s 618s 618s 618s 618s 618s 618s 618s 618s 618s 618s 618s Target id: _atom_site_aniso.type_symbol 618s Target id: _atom_site.type_symbol 618s Target id: _refine_diff.density_min 618s Target id: _atom_sites_cartn_transform.mat_13 618s Target id: _geom_hbond.angle_dha 618s Found explicit loop category alias: a for geom_hbond 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_site 618s Target id: _atom_type_scat.cromer_mann_coeffs 618s Found explicit loop category alias: t for atom_type_scat 618s Target id: _model_site.radius_contact 618s Found explicit loop category alias: m for model_site 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_type 618s Target id: _atom_sites_cartn_transform.vector 618s Target id: _cell.reciprocal_angle_alpha 618s Found explicit loop category alias: c for cell 618s Target id: _cell.reciprocal_vector_b 618s Found explicit loop category alias: c for cell 618s Target id: _model_site.type_symbol 618s Target id: _refine_ls.f_calc_precision 618s Target id: _model_site.adp_eigen_system 618s Target id: _cell.reciprocal_orthogonal_matrix 618s Target id: _refine_diff.density_rms 618s Target id: _atom_sites_cartn_transform.mat_33 618s Target id: _atom_sites_cartn_transform.matrix 618s Target id: _cell.reciprocal_angle_gamma 618s Found explicit loop category alias: c for cell 618s Target id: _refln.f_squared_meas 618s Target id: _refln.b_meas 618s Target id: _reflns_shell.d_res_limits 618s Found explicit loop category alias: s for reflns_shell 618s Target id: _cell.vector_c 618s Target id: _space_group_symop.t 618s Target id: _atom_sites_fract_transform.matrix 618s Found explicit loop category alias: a for atom_sites_fract_transform 618s Target id: _refine_diff.density_max 618s Target id: _diffrn_orient_matrix.ubij 618s Found explicit loop category alias: o for diffrn_orient_matrix 618s Target id: _cell.metric_tensor 618s Found explicit loop category alias: c for cell 618s Target id: _diffrn_standard_refln.hkl 618s Found explicit loop category alias: d for diffrn_standard_refln 618s Target id: _atom_site.site_symmetry_multiplicity 618s Found explicit loop category alias: a for atom_site 618s Target id: _refln.hkl 618s Found explicit loop category alias: r for refln 618s Target id: _atom_sites_cartn_transform.mat_22 618s Target id: _refln.a_meas 618s Target id: _model_site.radius_bond 618s Found explicit loop category alias: m for model_site 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_type 618s Target id: _cell.orthogonal_matrix 618s Found explicit loop category alias: c for cell 618s Target id: _refln.sin_theta_over_lambda 618s Found explicit loop category alias: r for refln 618s Target id: _atom_type_scat.dispersion_real 618s Found explicit loop category alias: q for atom_type_scat 618s Target id: _cell.reciprocal_vector_a 618s Found explicit loop category alias: c for cell 618s Target id: geom_bond 618s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 618s dmin = ciffile['_geom.bond_distance_min'] 618s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_model_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range1 = range(len(ciffile[__pycitems[0]])) 618s for i in __loop_range1: 618s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 618s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_model_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range2 = range(len(ciffile[__pycitems[0]])) 618s for j in __loop_range2: 618s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 618s continue 618s 618s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 618s 618s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 618s continue 618s 618s 618s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 618s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 618s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 618s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 618s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 618s 618s 618s 618s 618s 618s 618s Target id: _refln.b_calc 618s Target id: _geom_hbond.distance_dh 618s Found explicit loop category alias: g for geom_hbond 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_site 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_site 618s Target id: _atom_site.fract_xyz 618s Found explicit loop category alias: a for atom_site 618s Target id: _geom_hbond.distance_ha 618s Found explicit loop category alias: g for geom_hbond 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_site 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_site 618s Target id: _refln.f_complex 618s Found explicit loop category alias: r for refln 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_type_scat 618s Target id: _cell.atomic_mass 618s Target id: _cell.convert_uiso_to_uij 618s Found explicit loop category alias: c for cell 618s Target id: _atom_type_scat.hi_ang_fox_coeffs 618s Found explicit loop category alias: t for atom_type_scat 618s Target id: _atom_sites_cartn_transform.mat_21 618s Target id: _refln.phase_calc 618s Target id: _atom_sites_cartn_transform.mat_12 618s Target id: _exptl_crystal.density_diffrn 618s Target id: _model_site.adp_matrix_beta 618s Found explicit loop category alias: m for model_site 618s Set sub_subject to atom_site 618s Set sub_subject to space_group_symop 618s Target id: _diffrn_reflns_transf_matrix.tij 618s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 618s Target id: geom_angle 618s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 618s dmin = ciffile['_geom.bond_distance_min'] 618s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_model_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range1 = range(len(ciffile[__pycitems[0]])) 618s for i in __loop_range1: 618s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 618s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_model_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range2 = range(len(ciffile[__pycitems[0]])) 618s for j in __loop_range2: 618s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 618s continue 618s 618s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 618s 618s d1 = numpy.linalg.norm( v1) 618s 618s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 618s continue 618s 618s 618s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 618s 618s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_model_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range3 = range(len(ciffile[__pycitems[0]])) 618s __loop_range3 = [a for a in __loop_range3 if a > j] 618s for k in __loop_range3: 618s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 618s continue 618s 618s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 618s 618s d2 = numpy.linalg.norm( v2) 618s 618s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 618s continue 618s 618s 618s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 618s 618s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 618s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 618s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 618s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 618s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 618s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 618s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 618s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 618s 618s 618s 618s 618s 618s 618s 618s 618s Target id: _atom_type_scat.dispersion 618s Found explicit loop category alias: s for atom_type_scat 618s Target id: _cell.reciprocal_length_a 618s Target id: _diffrn_reflns.limit_min 618s Found explicit loop category alias: t for diffrn_reflns 618s Target id: _geom_contact.distance 618s Found explicit loop category alias: c for geom_contact 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_site 618s Target id: _geom_angle.value 618s Found explicit loop category alias: a for geom_angle 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_site 618s Target id: _reflns.limit_min 618s Found explicit loop category alias: t for reflns 618s Target id: _diffrn_orient_refln.hkl 618s Found explicit loop category alias: a for diffrn_orient_refln 618s Target id: _model_site.fract_xyz 618s Found explicit loop category alias: m for model_site 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_site 618s Target id: _refln.f_meas 618s Target id: _diffrn_refln.hkl 618s Found explicit loop category alias: a for diffrn_refln 618s Target id: _cell.vector_a 618s Target id: _refln.a_calc 618s Target id: _atom_site_aniso.matrix_u 618s Found explicit loop category alias: a for atom_site_aniso 618s Target id: _space_group.crystal_system 618s Target id: _cell.convert_uij_to_betaij 618s Found explicit loop category alias: c for cell 618s Target id: _refln.f_squared_calc 618s Target id: _atom_sites_cartn_transform.mat_31 618s Target id: _cell.reciprocal_vector_c 618s Found explicit loop category alias: c for cell 618s Target id: _refln.f_meas_su 618s Target id: _cell.vector_b 618s Target id: _atom_sites_cartn_transform.mat_23 618s Target id: _atom_site.tensor_beta 618s Found explicit loop category alias: a for atom_site 618s Target id: _atom_sites_cartn_transform.mat_32 618s Target id: _atom_type.radius_contact 618s Target id: _refln.f_calc 618s Target id: _cell.reciprocal_length_c 618s Target id: _atom_type_scat.dispersion_imag 618s Found explicit loop category alias: q for atom_type_scat 618s Target id: model_site 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_type 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_type 618s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 618s atomlist = list() 618s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_atom_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range1 = range(len(ciffile[__pycitems[0]])) 618s for __pi1 in __loop_range1: 618s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 618s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 618s 618s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 618s 618s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 618s 618s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 618s 618s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 618s 618s 618s molelist = list() 618s dmin = ciffile['_geom.bond_distance_min'] 618s m = 0 618s n = 0 618s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 618s if m1!=0: 618s continue 618s 618s m = drel_runtime.aug_add(m,1) 618s 618s n = drel_runtime.aug_add(n,1) 618s 618s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 618s 618s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 618s 618s while True: 618s connect = "no" 618s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 618s if m2!=m: 618s continue 618s 618s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 618s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 618s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_space_group_symop.id'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range2 = range(len(ciffile[__pycitems[0]])) 618s for ns in __loop_range2: 618s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 618s bxyz,tran = Closest( axyz,a2,ciffile) 618s 618s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 618s 618s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 618s 618s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 622s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 622s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 622s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 622s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 622s def SeitzFromJones (j,ciffile): 622s joneschrs = "123456xyz/,+- " 622s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 622s 622s axis = 0 622s 622s sign = 1 622s 622s inum = 0 622s 622s for i in range(0,numpy.subtract(len( j),1)+1,1): 622s c = j[i] 622s if c not in joneschrs: 622s print( 'illegal char in symmetry xyz') 622s 622s 622s if c==' ': 622s continue 622s 622s 622s if c==',': 622s axis = drel_runtime.aug_add(axis,1) 622s inum = 0 622s 622s sign = 1 622s 622s 622s elif c=='+': 622s sign = drel_runtime.drel_dot(+1,1) 622s 622s elif c=='-': 622s sign = drel_runtime.drel_dot(-1,1) 622s 622s elif c=='x': 622s s[axis,0] = sign 622s 622s elif c=='y': 622s s[axis,1] = sign 622s 622s elif c=='z': 622s s[axis,2] = sign 622s 622s else: 622s if inum==0: 622s m = int( c) 622s 622s if inum==1 and c!='/': 622s print( 'illegal num in symmetry xyz') 622s 622s 622s if inum==2: 622s n = int( c) 622s if n==5: 622s print( 'illegal translation in symmetry xyz') 622s 622s 622s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 622s 622s sign = 1 622s 622s 622s 622s inum = drel_runtime.aug_add(inum,1) 622s 622s 622s 622s 622s 622s SeitzFromJones = s 622s 622s 622s return SeitzFromJones 622s 622s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 622s def SymLat (s,ciffile): 622s if s[0]==' ': 622s v = StarList([5,5,5]) 622s 622s else: 622s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 622s 622s SymLat = numpy.subtract(v,5) 622s 622s 622s return SymLat 622s 622s Set sub_subject to space_group_symop 622s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 622s def SymEquiv (c,x,ciffile): 622s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 622s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 622s 622s 622s return SymEquiv 622s 622s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 622s def AtomType (s,ciffile): 622s m = len( s) 622s n = 1 622s 622s if m>1 and s[1] not in '0123456789': 622s n = 2 622s 622s 622s if m>2 and s[2] in '+-': 622s n = 3 622s 622s 622s if m>3 and s[3] in '+-': 622s n = 4 622s 622s 622s AtomType = s[0:n] 622s 622s 622s return AtomType 622s 622s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 622s def Symop (n,t,ciffile): 622s d = drel_runtime.drel_add(t,5) 622s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 622s 622s 622s return Symop 622s 622s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 622s def Closest (v,w,ciffile): 622s d = numpy.subtract(v,w) 622s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 622s 622s Closest = list( [drel_runtime.drel_add(v,t),t]) 622s 622s 622s return Closest 622s 622s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 622s def SymKey (s,ciffile): 622s if s=='.': 622s n = 1 622s 622s else: 622s n = int( s[0]) 622s 622s SymKey = n 622s 622s 622s return SymKey 622s 622s CIF_CORE3.0.06 is a DDLm dictionary 622s Import mode All applied to following frames 623s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 623s TEMPL_ATTR1.4.08 is a DDLm dictionary 623s Import mode All applied to following frames 623s [] 623s Loopable cats:[] 623s Expansion list:{} 623s Expansion cat/obj values: {} 623s Keys for categories{} 623s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 623s COM_VAL1.4.05 is a DDLm dictionary 623s Import mode All applied to following frames 623s [] 623s Loopable cats:[] 623s Expansion list:{} 623s Expansion cat/obj values: {} 623s Keys for categories{} 623s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 623s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 623s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 624s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 624s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 624s Doing full dictionary initialisation 624s Target id: _exptl_crystal_face.hkl 624s Found explicit loop category alias: f for exptl_crystal_face 624s Target id: _space_group_symop.seitz_matrix 624s Target id: _geom_bond.distance 624s Found explicit loop category alias: b for geom_bond 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Target id: atom_type 624s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 624s typelist = list() 624s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_atom_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range1 = range(len(ciffile[__pycitems[0]])) 624s for __pi1 in __loop_range1: 624s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 624s if type not in typelist: 624s typelist = drel_runtime.aug_append(typelist,type) 624s 624s 624s 624s for type in copy(typelist): 624s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 624s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 624s 624s 624s 624s Target id: _atom_sites_fract_transform.vector 624s Found explicit loop category alias: t for atom_sites_fract_transform 624s Target id: _display_colour.rgb 624s Found explicit loop category alias: c for display_colour 624s Target id: _diffrn_reflns.limit_max 624s Found explicit loop category alias: t for diffrn_reflns 624s Target id: _geom_hbond.distance_da 624s Found explicit loop category alias: g for geom_hbond 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Target id: _reflns.limit_max 624s Found explicit loop category alias: t for reflns 624s Target id: _atom_site_aniso.matrix_b 624s Found explicit loop category alias: a for atom_site_aniso 624s Target id: _refln.intensity_calc 624s Target id: _refln.f_squared_meas_su 624s Target id: _atom_type.number_in_cell 624s Found explicit loop category alias: t for atom_type 624s Target id: _space_group_symop.rt 624s Target id: _space_group_symop.r 624s Target id: _cell.volume 624s Found explicit loop category alias: c for cell 624s Target id: _exptl_crystal.colour 624s Target id: _space_group.multiplicity 624s Target id: geom_torsion 624s Syntax error at position 1410, line 67812 token =, value = 624s Surrounding text: .atom_site_label_1 = m1.label 624s .atom_site_label_2 *= m2.label 624s .atom_site_label_3 = m3.label 624s 624s Syntax error in method for geom_torsion; leaving as is 624s ("", 'SyntaxError()') 624s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 624s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 624s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 624s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 624s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 624s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 624s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 624s tok = call_errorfunc(self.errorfunc, errtoken, self) 624s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 624s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 624s r = errorfunc(token) 624s ^^^^^^^^^^^^^^^^ 624s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 624s raise SyntaxError 624s None 624s Target id: geom_contact 624s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 624s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_model_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range1 = range(len(ciffile[__pycitems[0]])) 624s for __pi1 in __loop_range1: 624s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 624s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 624s 624s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_model_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range2 = range(len(ciffile[__pycitems[0]])) 624s for __pi2 in __loop_range2: 624s if ciffile["_model_site.symop"][__pi2]!='1_555': 624s continue 624s 624s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 624s 624s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 624s 624s label = ciffile["_model_site.label"][__pi2] 624s 624s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_space_group_symop.id'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range3 = range(len(ciffile[__pycitems[0]])) 624s for ns in __loop_range3: 624s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 624s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 624s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 624s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 624s tran = list( StarList([i,j,k])) 624s bxyz = drel_runtime.drel_add(axyz,tran) 624s 624s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 624s 624s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 624s 624s if dradc: 624s continue 624s 624s 624s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 624s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 624s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 624s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 624s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 624s 624s 624s 624s 624s 624s 624s 624s 624s 624s 624s 624s 624s Target id: _atom_site_aniso.type_symbol 624s Target id: _atom_site.type_symbol 624s Target id: _refine_diff.density_min 624s Target id: _atom_sites_cartn_transform.mat_13 624s Target id: _geom_hbond.angle_dha 624s Found explicit loop category alias: a for geom_hbond 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Target id: _atom_type_scat.cromer_mann_coeffs 624s Found explicit loop category alias: t for atom_type_scat 624s Target id: _model_site.radius_contact 624s Found explicit loop category alias: m for model_site 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_type 624s Target id: _atom_sites_cartn_transform.vector 624s Target id: _cell.reciprocal_angle_alpha 624s Found explicit loop category alias: c for cell 624s Target id: _cell.reciprocal_vector_b 624s Found explicit loop category alias: c for cell 624s Target id: _model_site.type_symbol 624s Target id: _refine_ls.f_calc_precision 624s Target id: _model_site.adp_eigen_system 624s Target id: _cell.reciprocal_orthogonal_matrix 624s Target id: _refine_diff.density_rms 624s Target id: _atom_sites_cartn_transform.mat_33 624s Target id: _atom_sites_cartn_transform.matrix 624s Target id: _cell.reciprocal_angle_gamma 624s Found explicit loop category alias: c for cell 624s Target id: _refln.f_squared_meas 624s Target id: _refln.b_meas 624s Target id: _reflns_shell.d_res_limits 624s Found explicit loop category alias: s for reflns_shell 624s Target id: _cell.vector_c 624s Target id: _space_group_symop.t 624s Target id: _atom_sites_fract_transform.matrix 624s Found explicit loop category alias: a for atom_sites_fract_transform 624s Target id: _refine_diff.density_max 624s Target id: _diffrn_orient_matrix.ubij 624s Found explicit loop category alias: o for diffrn_orient_matrix 624s Target id: _cell.metric_tensor 624s Found explicit loop category alias: c for cell 624s Target id: _diffrn_standard_refln.hkl 624s Found explicit loop category alias: d for diffrn_standard_refln 624s Target id: _atom_site.site_symmetry_multiplicity 624s Found explicit loop category alias: a for atom_site 624s Target id: _refln.hkl 624s Found explicit loop category alias: r for refln 624s Target id: _atom_sites_cartn_transform.mat_22 624s Target id: _refln.a_meas 624s Target id: _model_site.radius_bond 624s Found explicit loop category alias: m for model_site 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_type 624s Target id: _cell.orthogonal_matrix 624s Found explicit loop category alias: c for cell 624s Target id: _refln.sin_theta_over_lambda 624s Found explicit loop category alias: r for refln 624s Target id: _atom_type_scat.dispersion_real 624s Found explicit loop category alias: q for atom_type_scat 624s Target id: _cell.reciprocal_vector_a 624s Found explicit loop category alias: c for cell 624s Target id: geom_bond 624s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 624s dmin = ciffile['_geom.bond_distance_min'] 624s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_model_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range1 = range(len(ciffile[__pycitems[0]])) 624s for i in __loop_range1: 624s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 624s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_model_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range2 = range(len(ciffile[__pycitems[0]])) 624s for j in __loop_range2: 624s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 624s continue 624s 624s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 624s 624s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 624s continue 624s 624s 624s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 624s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 624s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 624s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 624s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 624s 624s 624s 624s 624s 624s 624s Target id: _refln.b_calc 624s Target id: _geom_hbond.distance_dh 624s Found explicit loop category alias: g for geom_hbond 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Target id: _atom_site.fract_xyz 624s Found explicit loop category alias: a for atom_site 624s Target id: _geom_hbond.distance_ha 624s Found explicit loop category alias: g for geom_hbond 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Target id: _refln.f_complex 624s Found explicit loop category alias: r for refln 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_type_scat 624s Target id: _cell.atomic_mass 624s Target id: _cell.convert_uiso_to_uij 624s Found explicit loop category alias: c for cell 624s Target id: _atom_type_scat.hi_ang_fox_coeffs 624s Found explicit loop category alias: t for atom_type_scat 624s Target id: _atom_sites_cartn_transform.mat_21 624s Target id: _refln.phase_calc 624s Target id: _atom_sites_cartn_transform.mat_12 624s Target id: _exptl_crystal.density_diffrn 624s Target id: _model_site.adp_matrix_beta 624s Found explicit loop category alias: m for model_site 624s Set sub_subject to atom_site 624s Set sub_subject to space_group_symop 624s Target id: _diffrn_reflns_transf_matrix.tij 624s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 624s Target id: geom_angle 624s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 624s dmin = ciffile['_geom.bond_distance_min'] 624s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_model_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range1 = range(len(ciffile[__pycitems[0]])) 624s for i in __loop_range1: 624s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 624s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_model_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range2 = range(len(ciffile[__pycitems[0]])) 624s for j in __loop_range2: 624s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 624s continue 624s 624s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 624s 624s d1 = numpy.linalg.norm( v1) 624s 624s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 624s continue 624s 624s 624s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 624s 624s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_model_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range3 = range(len(ciffile[__pycitems[0]])) 624s __loop_range3 = [a for a in __loop_range3 if a > j] 624s for k in __loop_range3: 624s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 624s continue 624s 624s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 624s 624s d2 = numpy.linalg.norm( v2) 624s 624s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 624s continue 624s 624s 624s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 624s 624s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 624s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 624s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 624s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 624s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 624s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 624s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 624s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 624s 624s 624s 624s 624s 624s 624s 624s 624s Target id: _atom_type_scat.dispersion 624s Found explicit loop category alias: s for atom_type_scat 624s Target id: _cell.reciprocal_length_a 624s Target id: _diffrn_reflns.limit_min 624s Found explicit loop category alias: t for diffrn_reflns 624s Target id: _geom_contact.distance 624s Found explicit loop category alias: c for geom_contact 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Target id: _geom_angle.value 624s Found explicit loop category alias: a for geom_angle 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Target id: _reflns.limit_min 624s Found explicit loop category alias: t for reflns 624s Target id: _diffrn_orient_refln.hkl 624s Found explicit loop category alias: a for diffrn_orient_refln 624s Target id: _model_site.fract_xyz 624s Found explicit loop category alias: m for model_site 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Target id: _refln.f_meas 624s Target id: _diffrn_refln.hkl 624s Found explicit loop category alias: a for diffrn_refln 624s Target id: _cell.vector_a 624s Target id: _refln.a_calc 624s Target id: _atom_site_aniso.matrix_u 624s Found explicit loop category alias: a for atom_site_aniso 624s Target id: _space_group.crystal_system 624s Target id: _cell.convert_uij_to_betaij 624s Found explicit loop category alias: c for cell 624s Target id: _refln.f_squared_calc 624s Target id: _atom_sites_cartn_transform.mat_31 624s Target id: _cell.reciprocal_vector_c 624s Found explicit loop category alias: c for cell 624s Target id: _refln.f_meas_su 624s Target id: _cell.vector_b 624s Target id: _atom_sites_cartn_transform.mat_23 624s Target id: _atom_site.tensor_beta 624s Found explicit loop category alias: a for atom_site 624s Target id: _atom_sites_cartn_transform.mat_32 624s Target id: _atom_type.radius_contact 624s Target id: _refln.f_calc 624s Target id: _cell.reciprocal_length_c 624s Target id: _atom_type_scat.dispersion_imag 624s Found explicit loop category alias: q for atom_type_scat 624s Target id: model_site 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_type 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_type 624s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 624s atomlist = list() 624s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_atom_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range1 = range(len(ciffile[__pycitems[0]])) 624s for __pi1 in __loop_range1: 624s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 624s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 624s 624s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 624s 624s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 624s 624s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 624s 624s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 624s 624s 624s molelist = list() 624s dmin = ciffile['_geom.bond_distance_min'] 624s m = 0 624s n = 0 624s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 624s if m1!=0: 624s continue 624s 624s m = drel_runtime.aug_add(m,1) 624s 624s n = drel_runtime.aug_add(n,1) 624s 624s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 624s 624s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 624s 624s while True: 624s connect = "no" 624s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 624s if m2!=m: 624s continue 624s 624s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 624s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 624s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_space_group_symop.id'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range2 = range(len(ciffile[__pycitems[0]])) 624s for ns in __loop_range2: 624s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 624s bxyz,tran = Closest( axyz,a2,ciffile) 624s 624s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 624s 624s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 624s 624s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 628s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 628s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 628s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 628s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 628s def SeitzFromJones (j,ciffile): 628s joneschrs = "123456xyz/,+- " 628s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 628s 628s axis = 0 628s 628s sign = 1 628s 628s inum = 0 628s 628s for i in range(0,numpy.subtract(len( j),1)+1,1): 628s c = j[i] 628s if c not in joneschrs: 628s print( 'illegal char in symmetry xyz') 628s 628s 628s if c==' ': 628s continue 628s 628s 628s if c==',': 628s axis = drel_runtime.aug_add(axis,1) 628s inum = 0 628s 628s sign = 1 628s 628s 628s elif c=='+': 628s sign = drel_runtime.drel_dot(+1,1) 628s 628s elif c=='-': 628s sign = drel_runtime.drel_dot(-1,1) 628s 628s elif c=='x': 628s s[axis,0] = sign 628s 628s elif c=='y': 628s s[axis,1] = sign 628s 628s elif c=='z': 628s s[axis,2] = sign 628s 628s else: 628s if inum==0: 628s m = int( c) 628s 628s if inum==1 and c!='/': 628s print( 'illegal num in symmetry xyz') 628s 628s 628s if inum==2: 628s n = int( c) 628s if n==5: 628s print( 'illegal translation in symmetry xyz') 628s 628s 628s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 628s 628s sign = 1 628s 628s 628s 628s inum = drel_runtime.aug_add(inum,1) 628s 628s 628s 628s 628s 628s SeitzFromJones = s 628s 628s 628s return SeitzFromJones 628s 628s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 628s def SymLat (s,ciffile): 628s if s[0]==' ': 628s v = StarList([5,5,5]) 628s 628s else: 628s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 628s 628s SymLat = numpy.subtract(v,5) 628s 628s 628s return SymLat 628s 628s Set sub_subject to space_group_symop 628s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 628s def SymEquiv (c,x,ciffile): 628s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 628s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 628s 628s 628s return SymEquiv 628s 628s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 628s def AtomType (s,ciffile): 628s m = len( s) 628s n = 1 628s 628s if m>1 and s[1] not in '0123456789': 628s n = 2 628s 628s 628s if m>2 and s[2] in '+-': 628s n = 3 628s 628s 628s if m>3 and s[3] in '+-': 628s n = 4 628s 628s 628s AtomType = s[0:n] 628s 628s 628s return AtomType 628s 628s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 628s def Symop (n,t,ciffile): 628s d = drel_runtime.drel_add(t,5) 628s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 628s 628s 628s return Symop 628s 628s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 628s def Closest (v,w,ciffile): 628s d = numpy.subtract(v,w) 628s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 628s 628s Closest = list( [drel_runtime.drel_add(v,t),t]) 628s 628s 628s return Closest 628s 628s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 628s def SymKey (s,ciffile): 628s if s=='.': 628s n = 1 628s 628s else: 628s n = int( s[0]) 628s 628s SymKey = n 628s 628s 628s return SymKey 628s 628s CIF_CORE3.0.06 is a DDLm dictionary 628s Import mode All applied to following frames 630s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 630s TEMPL_ATTR1.4.08 is a DDLm dictionary 630s Import mode All applied to following frames 630s [] 630s Loopable cats:[] 630s Expansion list:{} 630s Expansion cat/obj values: {} 630s Keys for categories{} 630s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 630s COM_VAL1.4.05 is a DDLm dictionary 630s Import mode All applied to following frames 630s [] 630s Loopable cats:[] 630s Expansion list:{} 630s Expansion cat/obj values: {} 630s Keys for categories{} 630s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 630s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 630s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 630s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 630s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 630s Doing full dictionary initialisation 630s Target id: _exptl_crystal_face.hkl 630s Found explicit loop category alias: f for exptl_crystal_face 630s Target id: _space_group_symop.seitz_matrix 630s Target id: _geom_bond.distance 630s Found explicit loop category alias: b for geom_bond 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_site 630s Target id: atom_type 630s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 630s typelist = list() 630s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 630s print('names in cat = %s' % repr(__pyallitems)) 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('names in cat -> %s' % repr(__pycitems)) 630s if len(__pycitems)==0: 630s __pydummy = ciffile['_atom_site.label'] 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('After category creation, names in cat ->' + repr(__pycitems)) 630s 630s __loop_range1 = range(len(ciffile[__pycitems[0]])) 630s for __pi1 in __loop_range1: 630s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 630s if type not in typelist: 630s typelist = drel_runtime.aug_append(typelist,type) 630s 630s 630s 630s for type in copy(typelist): 630s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 630s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 630s 630s 630s 630s Target id: _atom_sites_fract_transform.vector 630s Found explicit loop category alias: t for atom_sites_fract_transform 630s Target id: _display_colour.rgb 630s Found explicit loop category alias: c for display_colour 630s Target id: _diffrn_reflns.limit_max 630s Found explicit loop category alias: t for diffrn_reflns 630s Target id: _geom_hbond.distance_da 630s Found explicit loop category alias: g for geom_hbond 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_site 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_site 630s Target id: _reflns.limit_max 630s Found explicit loop category alias: t for reflns 630s Target id: _atom_site_aniso.matrix_b 630s Found explicit loop category alias: a for atom_site_aniso 630s Target id: _refln.intensity_calc 630s Target id: _refln.f_squared_meas_su 630s Target id: _atom_type.number_in_cell 630s Found explicit loop category alias: t for atom_type 630s Target id: _space_group_symop.rt 630s Target id: _space_group_symop.r 630s Target id: _cell.volume 630s Found explicit loop category alias: c for cell 630s Target id: _exptl_crystal.colour 630s Target id: _space_group.multiplicity 630s Target id: geom_torsion 630s Syntax error at position 1410, line 73866 token =, value = 630s Surrounding text: .atom_site_label_1 = m1.label 630s .atom_site_label_2 *= m2.label 630s .atom_site_label_3 = m3.label 630s 630s Syntax error in method for geom_torsion; leaving as is 630s ("", 'SyntaxError()') 630s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 630s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 630s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 630s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 630s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 630s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 630s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 630s tok = call_errorfunc(self.errorfunc, errtoken, self) 630s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 630s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 630s r = errorfunc(token) 630s ^^^^^^^^^^^^^^^^ 630s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 630s raise SyntaxError 630s None 630s Target id: geom_contact 630s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 630s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 630s print('names in cat = %s' % repr(__pyallitems)) 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('names in cat -> %s' % repr(__pycitems)) 630s if len(__pycitems)==0: 630s __pydummy = ciffile['_model_site.label'] 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('After category creation, names in cat ->' + repr(__pycitems)) 630s 630s __loop_range1 = range(len(ciffile[__pycitems[0]])) 630s for __pi1 in __loop_range1: 630s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 630s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 630s 630s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 630s print('names in cat = %s' % repr(__pyallitems)) 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('names in cat -> %s' % repr(__pycitems)) 630s if len(__pycitems)==0: 630s __pydummy = ciffile['_model_site.label'] 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('After category creation, names in cat ->' + repr(__pycitems)) 630s 630s __loop_range2 = range(len(ciffile[__pycitems[0]])) 630s for __pi2 in __loop_range2: 630s if ciffile["_model_site.symop"][__pi2]!='1_555': 630s continue 630s 630s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 630s 630s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 630s 630s label = ciffile["_model_site.label"][__pi2] 630s 630s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 630s print('names in cat = %s' % repr(__pyallitems)) 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('names in cat -> %s' % repr(__pycitems)) 630s if len(__pycitems)==0: 630s __pydummy = ciffile['_space_group_symop.id'] 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('After category creation, names in cat ->' + repr(__pycitems)) 630s 630s __loop_range3 = range(len(ciffile[__pycitems[0]])) 630s for ns in __loop_range3: 630s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 630s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 630s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 630s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 630s tran = list( StarList([i,j,k])) 630s bxyz = drel_runtime.drel_add(axyz,tran) 630s 630s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 630s 630s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 630s 630s if dradc: 630s continue 630s 630s 630s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 630s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 630s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 630s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 630s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 630s 630s 630s 630s 630s 630s 630s 630s 630s 630s 630s 630s 630s Target id: _atom_site_aniso.type_symbol 630s Target id: _atom_site.type_symbol 630s Target id: _refine_diff.density_min 630s Target id: _atom_sites_cartn_transform.mat_13 630s Target id: _geom_hbond.angle_dha 630s Found explicit loop category alias: a for geom_hbond 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_site 630s Target id: _atom_type_scat.cromer_mann_coeffs 630s Found explicit loop category alias: t for atom_type_scat 630s Target id: _model_site.radius_contact 630s Found explicit loop category alias: m for model_site 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_type 630s Target id: _atom_sites_cartn_transform.vector 630s Target id: _cell.reciprocal_angle_alpha 630s Found explicit loop category alias: c for cell 630s Target id: _cell.reciprocal_vector_b 630s Found explicit loop category alias: c for cell 630s Target id: _model_site.type_symbol 630s Target id: _refine_ls.f_calc_precision 630s Target id: _model_site.adp_eigen_system 630s Target id: _cell.reciprocal_orthogonal_matrix 630s Target id: _refine_diff.density_rms 630s Target id: _atom_sites_cartn_transform.mat_33 630s Target id: _atom_sites_cartn_transform.matrix 630s Target id: _cell.reciprocal_angle_gamma 630s Found explicit loop category alias: c for cell 630s Target id: _refln.f_squared_meas 630s Target id: _refln.b_meas 630s Target id: _reflns_shell.d_res_limits 630s Found explicit loop category alias: s for reflns_shell 630s Target id: _cell.vector_c 630s Target id: _space_group_symop.t 630s Target id: _atom_sites_fract_transform.matrix 630s Found explicit loop category alias: a for atom_sites_fract_transform 630s Target id: _refine_diff.density_max 630s Target id: _diffrn_orient_matrix.ubij 630s Found explicit loop category alias: o for diffrn_orient_matrix 630s Target id: _cell.metric_tensor 630s Found explicit loop category alias: c for cell 630s Target id: _diffrn_standard_refln.hkl 630s Found explicit loop category alias: d for diffrn_standard_refln 630s Target id: _atom_site.site_symmetry_multiplicity 630s Found explicit loop category alias: a for atom_site 630s Target id: _refln.hkl 630s Found explicit loop category alias: r for refln 630s Target id: _atom_sites_cartn_transform.mat_22 630s Target id: _refln.a_meas 630s Target id: _model_site.radius_bond 630s Found explicit loop category alias: m for model_site 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_type 630s Target id: _cell.orthogonal_matrix 630s Found explicit loop category alias: c for cell 630s Target id: _refln.sin_theta_over_lambda 630s Found explicit loop category alias: r for refln 630s Target id: _atom_type_scat.dispersion_real 630s Found explicit loop category alias: q for atom_type_scat 630s Target id: _cell.reciprocal_vector_a 630s Found explicit loop category alias: c for cell 630s Target id: geom_bond 630s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 630s dmin = ciffile['_geom.bond_distance_min'] 630s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 630s print('names in cat = %s' % repr(__pyallitems)) 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('names in cat -> %s' % repr(__pycitems)) 630s if len(__pycitems)==0: 630s __pydummy = ciffile['_model_site.label'] 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('After category creation, names in cat ->' + repr(__pycitems)) 630s 630s __loop_range1 = range(len(ciffile[__pycitems[0]])) 630s for i in __loop_range1: 630s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 630s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 630s print('names in cat = %s' % repr(__pyallitems)) 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('names in cat -> %s' % repr(__pycitems)) 630s if len(__pycitems)==0: 630s __pydummy = ciffile['_model_site.label'] 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('After category creation, names in cat ->' + repr(__pycitems)) 630s 630s __loop_range2 = range(len(ciffile[__pycitems[0]])) 630s for j in __loop_range2: 630s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 630s continue 630s 630s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 630s 630s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 630s continue 630s 630s 630s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 630s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 630s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 630s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 630s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 630s 630s 630s 630s 630s 630s 630s Target id: _refln.b_calc 630s Target id: _geom_hbond.distance_dh 630s Found explicit loop category alias: g for geom_hbond 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_site 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_site 630s Target id: _atom_site.fract_xyz 630s Found explicit loop category alias: a for atom_site 630s Target id: _geom_hbond.distance_ha 630s Found explicit loop category alias: g for geom_hbond 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_site 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_site 630s Target id: _refln.f_complex 630s Found explicit loop category alias: r for refln 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_type_scat 630s Target id: _cell.atomic_mass 630s Target id: _cell.convert_uiso_to_uij 630s Found explicit loop category alias: c for cell 630s Target id: _atom_type_scat.hi_ang_fox_coeffs 630s Found explicit loop category alias: t for atom_type_scat 630s Target id: _atom_sites_cartn_transform.mat_21 630s Target id: _refln.phase_calc 630s Target id: _atom_sites_cartn_transform.mat_12 630s Target id: _exptl_crystal.density_diffrn 630s Target id: _model_site.adp_matrix_beta 630s Found explicit loop category alias: m for model_site 630s Set sub_subject to atom_site 630s Set sub_subject to space_group_symop 630s Target id: _diffrn_reflns_transf_matrix.tij 630s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 630s Target id: geom_angle 630s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 630s dmin = ciffile['_geom.bond_distance_min'] 630s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 630s print('names in cat = %s' % repr(__pyallitems)) 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('names in cat -> %s' % repr(__pycitems)) 630s if len(__pycitems)==0: 630s __pydummy = ciffile['_model_site.label'] 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('After category creation, names in cat ->' + repr(__pycitems)) 630s 630s __loop_range1 = range(len(ciffile[__pycitems[0]])) 630s for i in __loop_range1: 630s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 630s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 630s print('names in cat = %s' % repr(__pyallitems)) 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('names in cat -> %s' % repr(__pycitems)) 630s if len(__pycitems)==0: 630s __pydummy = ciffile['_model_site.label'] 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('After category creation, names in cat ->' + repr(__pycitems)) 630s 630s __loop_range2 = range(len(ciffile[__pycitems[0]])) 630s for j in __loop_range2: 630s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 630s continue 630s 630s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 630s 630s d1 = numpy.linalg.norm( v1) 630s 630s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 630s continue 630s 630s 630s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 630s 630s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 630s print('names in cat = %s' % repr(__pyallitems)) 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('names in cat -> %s' % repr(__pycitems)) 630s if len(__pycitems)==0: 630s __pydummy = ciffile['_model_site.label'] 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('After category creation, names in cat ->' + repr(__pycitems)) 630s 630s __loop_range3 = range(len(ciffile[__pycitems[0]])) 630s __loop_range3 = [a for a in __loop_range3 if a > j] 630s for k in __loop_range3: 630s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 630s continue 630s 630s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 630s 630s d2 = numpy.linalg.norm( v2) 630s 630s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 630s continue 630s 630s 630s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 630s 630s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 630s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 630s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 630s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 630s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 630s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 630s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 630s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 630s 630s 630s 630s 630s 630s 630s 630s 630s Target id: _atom_type_scat.dispersion 630s Found explicit loop category alias: s for atom_type_scat 630s Target id: _cell.reciprocal_length_a 630s Target id: _diffrn_reflns.limit_min 630s Found explicit loop category alias: t for diffrn_reflns 630s Target id: _geom_contact.distance 630s Found explicit loop category alias: c for geom_contact 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_site 630s Target id: _geom_angle.value 630s Found explicit loop category alias: a for geom_angle 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_site 630s Target id: _reflns.limit_min 630s Found explicit loop category alias: t for reflns 630s Target id: _diffrn_orient_refln.hkl 630s Found explicit loop category alias: a for diffrn_orient_refln 630s Target id: _model_site.fract_xyz 630s Found explicit loop category alias: m for model_site 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_site 630s Target id: _refln.f_meas 630s Target id: _diffrn_refln.hkl 630s Found explicit loop category alias: a for diffrn_refln 630s Target id: _cell.vector_a 630s Target id: _refln.a_calc 630s Target id: _atom_site_aniso.matrix_u 630s Found explicit loop category alias: a for atom_site_aniso 630s Target id: _space_group.crystal_system 630s Target id: _cell.convert_uij_to_betaij 630s Found explicit loop category alias: c for cell 630s Target id: _refln.f_squared_calc 630s Target id: _atom_sites_cartn_transform.mat_31 630s Target id: _cell.reciprocal_vector_c 630s Found explicit loop category alias: c for cell 630s Target id: _refln.f_meas_su 630s Target id: _cell.vector_b 630s Target id: _atom_sites_cartn_transform.mat_23 630s Target id: _atom_site.tensor_beta 630s Found explicit loop category alias: a for atom_site 630s Target id: _atom_sites_cartn_transform.mat_32 630s Target id: _atom_type.radius_contact 630s Target id: _refln.f_calc 630s Target id: _cell.reciprocal_length_c 630s Target id: _atom_type_scat.dispersion_imag 630s Found explicit loop category alias: q for atom_type_scat 630s Target id: model_site 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_type 630s Found category used as item tag: subscribing 630s Set sub_subject to atom_type 630s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 630s atomlist = list() 630s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 630s print('names in cat = %s' % repr(__pyallitems)) 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('names in cat -> %s' % repr(__pycitems)) 630s if len(__pycitems)==0: 630s __pydummy = ciffile['_atom_site.label'] 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('After category creation, names in cat ->' + repr(__pycitems)) 630s 630s __loop_range1 = range(len(ciffile[__pycitems[0]])) 630s for __pi1 in __loop_range1: 630s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 630s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 630s 630s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 630s 630s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 630s 630s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 630s 630s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 630s 630s 630s molelist = list() 630s dmin = ciffile['_geom.bond_distance_min'] 630s m = 0 630s n = 0 630s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 630s if m1!=0: 630s continue 630s 630s m = drel_runtime.aug_add(m,1) 630s 630s n = drel_runtime.aug_add(n,1) 630s 630s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 630s 630s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 630s 630s while True: 630s connect = "no" 630s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 630s if m2!=m: 630s continue 630s 630s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 630s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 630s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 630s print('names in cat = %s' % repr(__pyallitems)) 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('names in cat -> %s' % repr(__pycitems)) 630s if len(__pycitems)==0: 630s __pydummy = ciffile['_space_group_symop.id'] 630s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 630s print('After category creation, names in cat ->' + repr(__pycitems)) 630s 630s __loop_range2 = range(len(ciffile[__pycitems[0]])) 630s for ns in __loop_range2: 630s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 630s bxyz,tran = Closest( axyz,a2,ciffile) 630s 630s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 630s 630s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 630s 630s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 631s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 631s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 631s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 631s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 631s def SeitzFromJones (j,ciffile): 631s joneschrs = "123456xyz/,+- " 631s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 631s 631s axis = 0 631s 631s sign = 1 631s 631s inum = 0 631s 631s for i in range(0,numpy.subtract(len( j),1)+1,1): 631s c = j[i] 631s if c not in joneschrs: 631s print( 'illegal char in symmetry xyz') 631s 631s 631s if c==' ': 631s continue 631s 631s 631s if c==',': 631s axis = drel_runtime.aug_add(axis,1) 631s inum = 0 631s 631s sign = 1 631s 631s 631s elif c=='+': 631s sign = drel_runtime.drel_dot(+1,1) 631s 631s elif c=='-': 631s sign = drel_runtime.drel_dot(-1,1) 631s 631s elif c=='x': 631s s[axis,0] = sign 631s 631s elif c=='y': 631s s[axis,1] = sign 631s 631s elif c=='z': 631s s[axis,2] = sign 631s 631s else: 631s if inum==0: 631s m = int( c) 631s 631s if inum==1 and c!='/': 631s print( 'illegal num in symmetry xyz') 631s 631s 631s if inum==2: 631s n = int( c) 631s if n==5: 631s print( 'illegal translation in symmetry xyz') 631s 631s 631s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 631s 631s sign = 1 631s 631s 631s 631s inum = drel_runtime.aug_add(inum,1) 631s 631s 631s 631s 631s 631s SeitzFromJones = s 631s 631s 631s return SeitzFromJones 631s 631s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 631s def SymLat (s,ciffile): 631s if s[0]==' ': 631s v = StarList([5,5,5]) 631s 631s else: 631s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 631s 631s SymLat = numpy.subtract(v,5) 631s 631s 631s return SymLat 631s 631s Set sub_subject to space_group_symop 631s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 631s def SymEquiv (c,x,ciffile): 631s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 631s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 631s 631s 631s return SymEquiv 631s 631s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 631s def AtomType (s,ciffile): 631s m = len( s) 631s n = 1 631s 631s if m>1 and s[1] not in '0123456789': 631s n = 2 631s 631s 631s if m>2 and s[2] in '+-': 631s n = 3 631s 631s 631s if m>3 and s[3] in '+-': 631s n = 4 631s 631s 631s AtomType = s[0:n] 631s 631s 631s return AtomType 631s 631s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 631s def Symop (n,t,ciffile): 631s d = drel_runtime.drel_add(t,5) 631s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 631s 631s 631s return Symop 631s 631s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 631s def Closest (v,w,ciffile): 631s d = numpy.subtract(v,w) 631s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 631s 631s Closest = list( [drel_runtime.drel_add(v,t),t]) 631s 631s 631s return Closest 631s 631s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 631s def SymKey (s,ciffile): 631s if s=='.': 631s n = 1 631s 631s else: 631s n = int( s[0]) 631s 631s SymKey = n 631s 631s 631s return SymKey 631s 631s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 631s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 631s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 631s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 631s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 631s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 635s sKeyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 635s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 635s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 635s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 635s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 635s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 635s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 635s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 635s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 635s CIF_CORE3.0.06 is a DDLm dictionary 635s Import mode All applied to following frames 635s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 635s TEMPL_ATTR1.4.08 is a DDLm dictionary 635s Import mode All applied to following frames 635s [] 635s Loopable cats:[] 635s Expansion list:{} 635s Expansion cat/obj values: {} 635s Keys for categories{} 635s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 635s COM_VAL1.4.05 is a DDLm dictionary 635s Import mode All applied to following frames 635s [] 635s Loopable cats:[] 635s Expansion list:{} 635s Expansion cat/obj values: {} 636s Keys for categories{} 636s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 636s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 636s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 636s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 636s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 636s Doing full dictionary initialisation 636s Target id: _exptl_crystal_face.hkl 636s Found explicit loop category alias: f for exptl_crystal_face 636s Target id: _space_group_symop.seitz_matrix 636s Target id: _geom_bond.distance 636s Found explicit loop category alias: b for geom_bond 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_site 636s Target id: atom_type 636s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 636s typelist = list() 636s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 636s print('names in cat = %s' % repr(__pyallitems)) 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('names in cat -> %s' % repr(__pycitems)) 636s if len(__pycitems)==0: 636s __pydummy = ciffile['_atom_site.label'] 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('After category creation, names in cat ->' + repr(__pycitems)) 636s 636s __loop_range1 = range(len(ciffile[__pycitems[0]])) 636s for __pi1 in __loop_range1: 636s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 636s if type not in typelist: 636s typelist = drel_runtime.aug_append(typelist,type) 636s 636s 636s 636s for type in copy(typelist): 636s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 636s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 636s 636s 636s 636s Target id: _atom_sites_fract_transform.vector 636s Found explicit loop category alias: t for atom_sites_fract_transform 636s Target id: _display_colour.rgb 636s Found explicit loop category alias: c for display_colour 636s Target id: _diffrn_reflns.limit_max 636s Found explicit loop category alias: t for diffrn_reflns 636s Target id: _geom_hbond.distance_da 636s Found explicit loop category alias: g for geom_hbond 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_site 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_site 636s Target id: _reflns.limit_max 636s Found explicit loop category alias: t for reflns 636s Target id: _atom_site_aniso.matrix_b 636s Found explicit loop category alias: a for atom_site_aniso 636s Target id: _refln.intensity_calc 636s Target id: _refln.f_squared_meas_su 636s Target id: _atom_type.number_in_cell 636s Found explicit loop category alias: t for atom_type 636s Target id: _space_group_symop.rt 636s Target id: _space_group_symop.r 636s Target id: _cell.volume 636s Found explicit loop category alias: c for cell 636s Target id: _exptl_crystal.colour 636s Target id: _space_group.multiplicity 636s Target id: geom_torsion 636s Syntax error at position 1410, line 79920 token =, value = 636s Surrounding text: .atom_site_label_1 = m1.label 636s .atom_site_label_2 *= m2.label 636s .atom_site_label_3 = m3.label 636s 636s Syntax error in method for geom_torsion; leaving as is 636s ("", 'SyntaxError()') 636s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 636s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 636s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 636s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 636s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 636s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 636s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 636s tok = call_errorfunc(self.errorfunc, errtoken, self) 636s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 636s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 636s r = errorfunc(token) 636s ^^^^^^^^^^^^^^^^ 636s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 636s raise SyntaxError 636s None 636s Target id: geom_contact 636s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 636s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 636s print('names in cat = %s' % repr(__pyallitems)) 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('names in cat -> %s' % repr(__pycitems)) 636s if len(__pycitems)==0: 636s __pydummy = ciffile['_model_site.label'] 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('After category creation, names in cat ->' + repr(__pycitems)) 636s 636s __loop_range1 = range(len(ciffile[__pycitems[0]])) 636s for __pi1 in __loop_range1: 636s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 636s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 636s 636s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 636s print('names in cat = %s' % repr(__pyallitems)) 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('names in cat -> %s' % repr(__pycitems)) 636s if len(__pycitems)==0: 636s __pydummy = ciffile['_model_site.label'] 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('After category creation, names in cat ->' + repr(__pycitems)) 636s 636s __loop_range2 = range(len(ciffile[__pycitems[0]])) 636s for __pi2 in __loop_range2: 636s if ciffile["_model_site.symop"][__pi2]!='1_555': 636s continue 636s 636s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 636s 636s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 636s 636s label = ciffile["_model_site.label"][__pi2] 636s 636s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 636s print('names in cat = %s' % repr(__pyallitems)) 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('names in cat -> %s' % repr(__pycitems)) 636s if len(__pycitems)==0: 636s __pydummy = ciffile['_space_group_symop.id'] 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('After category creation, names in cat ->' + repr(__pycitems)) 636s 636s __loop_range3 = range(len(ciffile[__pycitems[0]])) 636s for ns in __loop_range3: 636s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 636s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 636s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 636s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 636s tran = list( StarList([i,j,k])) 636s bxyz = drel_runtime.drel_add(axyz,tran) 636s 636s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 636s 636s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 636s 636s if dradc: 636s continue 636s 636s 636s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 636s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 636s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 636s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 636s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 636s 636s 636s 636s 636s 636s 636s 636s 636s 636s 636s 636s 636s Target id: _atom_site_aniso.type_symbol 636s Target id: _atom_site.type_symbol 636s Target id: _refine_diff.density_min 636s Target id: _atom_sites_cartn_transform.mat_13 636s Target id: _geom_hbond.angle_dha 636s Found explicit loop category alias: a for geom_hbond 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_site 636s Target id: _atom_type_scat.cromer_mann_coeffs 636s Found explicit loop category alias: t for atom_type_scat 636s Target id: _model_site.radius_contact 636s Found explicit loop category alias: m for model_site 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_type 636s Target id: _atom_sites_cartn_transform.vector 636s Target id: _cell.reciprocal_angle_alpha 636s Found explicit loop category alias: c for cell 636s Target id: _cell.reciprocal_vector_b 636s Found explicit loop category alias: c for cell 636s Target id: _model_site.type_symbol 636s Target id: _refine_ls.f_calc_precision 636s Target id: _model_site.adp_eigen_system 636s Target id: _cell.reciprocal_orthogonal_matrix 636s Target id: _refine_diff.density_rms 636s Target id: _atom_sites_cartn_transform.mat_33 636s Target id: _atom_sites_cartn_transform.matrix 636s Target id: _cell.reciprocal_angle_gamma 636s Found explicit loop category alias: c for cell 636s Target id: _refln.f_squared_meas 636s Target id: _refln.b_meas 636s Target id: _reflns_shell.d_res_limits 636s Found explicit loop category alias: s for reflns_shell 636s Target id: _cell.vector_c 636s Target id: _space_group_symop.t 636s Target id: _atom_sites_fract_transform.matrix 636s Found explicit loop category alias: a for atom_sites_fract_transform 636s Target id: _refine_diff.density_max 636s Target id: _diffrn_orient_matrix.ubij 636s Found explicit loop category alias: o for diffrn_orient_matrix 636s Target id: _cell.metric_tensor 636s Found explicit loop category alias: c for cell 636s Target id: _diffrn_standard_refln.hkl 636s Found explicit loop category alias: d for diffrn_standard_refln 636s Target id: _atom_site.site_symmetry_multiplicity 636s Found explicit loop category alias: a for atom_site 636s Target id: _refln.hkl 636s Found explicit loop category alias: r for refln 636s Target id: _atom_sites_cartn_transform.mat_22 636s Target id: _refln.a_meas 636s Target id: _model_site.radius_bond 636s Found explicit loop category alias: m for model_site 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_type 636s Target id: _cell.orthogonal_matrix 636s Found explicit loop category alias: c for cell 636s Target id: _refln.sin_theta_over_lambda 636s Found explicit loop category alias: r for refln 636s Target id: _atom_type_scat.dispersion_real 636s Found explicit loop category alias: q for atom_type_scat 636s Target id: _cell.reciprocal_vector_a 636s Found explicit loop category alias: c for cell 636s Target id: geom_bond 636s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 636s dmin = ciffile['_geom.bond_distance_min'] 636s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 636s print('names in cat = %s' % repr(__pyallitems)) 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('names in cat -> %s' % repr(__pycitems)) 636s if len(__pycitems)==0: 636s __pydummy = ciffile['_model_site.label'] 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('After category creation, names in cat ->' + repr(__pycitems)) 636s 636s __loop_range1 = range(len(ciffile[__pycitems[0]])) 636s for i in __loop_range1: 636s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 636s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 636s print('names in cat = %s' % repr(__pyallitems)) 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('names in cat -> %s' % repr(__pycitems)) 636s if len(__pycitems)==0: 636s __pydummy = ciffile['_model_site.label'] 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('After category creation, names in cat ->' + repr(__pycitems)) 636s 636s __loop_range2 = range(len(ciffile[__pycitems[0]])) 636s for j in __loop_range2: 636s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 636s continue 636s 636s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 636s 636s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 636s continue 636s 636s 636s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 636s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 636s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 636s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 636s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 636s 636s 636s 636s 636s 636s 636s Target id: _refln.b_calc 636s Target id: _geom_hbond.distance_dh 636s Found explicit loop category alias: g for geom_hbond 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_site 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_site 636s Target id: _atom_site.fract_xyz 636s Found explicit loop category alias: a for atom_site 636s Target id: _geom_hbond.distance_ha 636s Found explicit loop category alias: g for geom_hbond 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_site 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_site 636s Target id: _refln.f_complex 636s Found explicit loop category alias: r for refln 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_type_scat 636s Target id: _cell.atomic_mass 636s Target id: _cell.convert_uiso_to_uij 636s Found explicit loop category alias: c for cell 636s Target id: _atom_type_scat.hi_ang_fox_coeffs 636s Found explicit loop category alias: t for atom_type_scat 636s Target id: _atom_sites_cartn_transform.mat_21 636s Target id: _refln.phase_calc 636s Target id: _atom_sites_cartn_transform.mat_12 636s Target id: _exptl_crystal.density_diffrn 636s Target id: _model_site.adp_matrix_beta 636s Found explicit loop category alias: m for model_site 636s Set sub_subject to atom_site 636s Set sub_subject to space_group_symop 636s Target id: _diffrn_reflns_transf_matrix.tij 636s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 636s Target id: geom_angle 636s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 636s dmin = ciffile['_geom.bond_distance_min'] 636s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 636s print('names in cat = %s' % repr(__pyallitems)) 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('names in cat -> %s' % repr(__pycitems)) 636s if len(__pycitems)==0: 636s __pydummy = ciffile['_model_site.label'] 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('After category creation, names in cat ->' + repr(__pycitems)) 636s 636s __loop_range1 = range(len(ciffile[__pycitems[0]])) 636s for i in __loop_range1: 636s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 636s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 636s print('names in cat = %s' % repr(__pyallitems)) 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('names in cat -> %s' % repr(__pycitems)) 636s if len(__pycitems)==0: 636s __pydummy = ciffile['_model_site.label'] 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('After category creation, names in cat ->' + repr(__pycitems)) 636s 636s __loop_range2 = range(len(ciffile[__pycitems[0]])) 636s for j in __loop_range2: 636s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 636s continue 636s 636s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 636s 636s d1 = numpy.linalg.norm( v1) 636s 636s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 636s continue 636s 636s 636s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 636s 636s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 636s print('names in cat = %s' % repr(__pyallitems)) 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('names in cat -> %s' % repr(__pycitems)) 636s if len(__pycitems)==0: 636s __pydummy = ciffile['_model_site.label'] 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('After category creation, names in cat ->' + repr(__pycitems)) 636s 636s __loop_range3 = range(len(ciffile[__pycitems[0]])) 636s __loop_range3 = [a for a in __loop_range3 if a > j] 636s for k in __loop_range3: 636s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 636s continue 636s 636s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 636s 636s d2 = numpy.linalg.norm( v2) 636s 636s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 636s continue 636s 636s 636s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 636s 636s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 636s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 636s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 636s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 636s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 636s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 636s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 636s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 636s 636s 636s 636s 636s 636s 636s 636s 636s Target id: _atom_type_scat.dispersion 636s Found explicit loop category alias: s for atom_type_scat 636s Target id: _cell.reciprocal_length_a 636s Target id: _diffrn_reflns.limit_min 636s Found explicit loop category alias: t for diffrn_reflns 636s Target id: _geom_contact.distance 636s Found explicit loop category alias: c for geom_contact 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_site 636s Target id: _geom_angle.value 636s Found explicit loop category alias: a for geom_angle 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_site 636s Target id: _reflns.limit_min 636s Found explicit loop category alias: t for reflns 636s Target id: _diffrn_orient_refln.hkl 636s Found explicit loop category alias: a for diffrn_orient_refln 636s Target id: _model_site.fract_xyz 636s Found explicit loop category alias: m for model_site 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_site 636s Target id: _refln.f_meas 636s Target id: _diffrn_refln.hkl 636s Found explicit loop category alias: a for diffrn_refln 636s Target id: _cell.vector_a 636s Target id: _refln.a_calc 636s Target id: _atom_site_aniso.matrix_u 636s Found explicit loop category alias: a for atom_site_aniso 636s Target id: _space_group.crystal_system 636s Target id: _cell.convert_uij_to_betaij 636s Found explicit loop category alias: c for cell 636s Target id: _refln.f_squared_calc 636s Target id: _atom_sites_cartn_transform.mat_31 636s Target id: _cell.reciprocal_vector_c 636s Found explicit loop category alias: c for cell 636s Target id: _refln.f_meas_su 636s Target id: _cell.vector_b 636s Target id: _atom_sites_cartn_transform.mat_23 636s Target id: _atom_site.tensor_beta 636s Found explicit loop category alias: a for atom_site 636s Target id: _atom_sites_cartn_transform.mat_32 636s Target id: _atom_type.radius_contact 636s Target id: _refln.f_calc 636s Target id: _cell.reciprocal_length_c 636s Target id: _atom_type_scat.dispersion_imag 636s Found explicit loop category alias: q for atom_type_scat 636s Target id: model_site 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_type 636s Found category used as item tag: subscribing 636s Set sub_subject to atom_type 636s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 636s atomlist = list() 636s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 636s print('names in cat = %s' % repr(__pyallitems)) 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('names in cat -> %s' % repr(__pycitems)) 636s if len(__pycitems)==0: 636s __pydummy = ciffile['_atom_site.label'] 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('After category creation, names in cat ->' + repr(__pycitems)) 636s 636s __loop_range1 = range(len(ciffile[__pycitems[0]])) 636s for __pi1 in __loop_range1: 636s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 636s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 636s 636s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 636s 636s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 636s 636s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 636s 636s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 636s 636s 636s molelist = list() 636s dmin = ciffile['_geom.bond_distance_min'] 636s m = 0 636s n = 0 636s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 636s if m1!=0: 636s continue 636s 636s m = drel_runtime.aug_add(m,1) 636s 636s n = drel_runtime.aug_add(n,1) 636s 636s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 636s 636s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 636s 636s while True: 636s connect = "no" 636s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 636s if m2!=m: 636s continue 636s 636s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 636s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 636s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 636s print('names in cat = %s' % repr(__pyallitems)) 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('names in cat -> %s' % repr(__pycitems)) 636s if len(__pycitems)==0: 636s __pydummy = ciffile['_space_group_symop.id'] 636s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 636s print('After category creation, names in cat ->' + repr(__pycitems)) 636s 636s __loop_range2 = range(len(ciffile[__pycitems[0]])) 636s for ns in __loop_range2: 636s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 636s bxyz,tran = Closest( axyz,a2,ciffile) 636s 636s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 636s 636s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 636s 636s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 637s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 637s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 637s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 637s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 637s def SeitzFromJones (j,ciffile): 637s joneschrs = "123456xyz/,+- " 637s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 637s 637s axis = 0 637s 637s sign = 1 637s 637s inum = 0 637s 637s for i in range(0,numpy.subtract(len( j),1)+1,1): 637s c = j[i] 637s if c not in joneschrs: 637s print( 'illegal char in symmetry xyz') 637s 637s 637s if c==' ': 637s continue 637s 637s 637s if c==',': 637s axis = drel_runtime.aug_add(axis,1) 637s inum = 0 637s 637s sign = 1 637s 637s 637s elif c=='+': 637s sign = drel_runtime.drel_dot(+1,1) 637s 637s elif c=='-': 637s sign = drel_runtime.drel_dot(-1,1) 637s 637s elif c=='x': 637s s[axis,0] = sign 637s 637s elif c=='y': 637s s[axis,1] = sign 637s 637s elif c=='z': 637s s[axis,2] = sign 637s 637s else: 637s if inum==0: 637s m = int( c) 637s 637s if inum==1 and c!='/': 637s print( 'illegal num in symmetry xyz') 637s 637s 637s if inum==2: 637s n = int( c) 637s if n==5: 637s print( 'illegal translation in symmetry xyz') 637s 637s 637s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 637s 637s sign = 1 637s 637s 637s 637s inum = drel_runtime.aug_add(inum,1) 637s 637s 637s 637s 637s 637s SeitzFromJones = s 637s 637s 637s return SeitzFromJones 637s 637s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 637s def SymLat (s,ciffile): 637s if s[0]==' ': 637s v = StarList([5,5,5]) 637s 637s else: 637s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 637s 637s SymLat = numpy.subtract(v,5) 637s 637s 637s return SymLat 637s 637s Set sub_subject to space_group_symop 637s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 637s def SymEquiv (c,x,ciffile): 637s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 637s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 637s 637s 637s return SymEquiv 637s 637s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 637s def AtomType (s,ciffile): 637s m = len( s) 637s n = 1 637s 637s if m>1 and s[1] not in '0123456789': 637s n = 2 637s 637s 637s if m>2 and s[2] in '+-': 637s n = 3 637s 637s 637s if m>3 and s[3] in '+-': 637s n = 4 637s 637s 637s AtomType = s[0:n] 637s 637s 637s return AtomType 637s 637s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 637s def Symop (n,t,ciffile): 637s d = drel_runtime.drel_add(t,5) 637s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 637s 637s 637s return Symop 637s 637s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 637s def Closest (v,w,ciffile): 637s d = numpy.subtract(v,w) 637s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 637s 637s Closest = list( [drel_runtime.drel_add(v,t),t]) 637s 637s 637s return Closest 637s 637s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 637s def SymKey (s,ciffile): 637s if s=='.': 637s n = 1 637s 637s else: 637s n = int( s[0]) 637s 637s SymKey = n 637s 637s 637s return SymKey 637s 637s All recursive calls will set allow_defaults to False 637s Recursion watch: call stack: ['_atom_type.radius_bond'] 637s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 637s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 637s All recursive calls will set allow_defaults to True 637s Recursion watch: call stack: ['_atom_type.radius_bond'] 637s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 637s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 637s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 637s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.atomic_mass'] 637s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 637s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 637s Turning [0.74, 0.77, 0.37] into string 642s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} 642s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 642s CIF_CORE3.0.06 is a DDLm dictionary 642s Import mode All applied to following frames 642s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 642s TEMPL_ATTR1.4.08 is a DDLm dictionary 642s Import mode All applied to following frames 642s [] 642s Loopable cats:[] 642s Expansion list:{} 642s Expansion cat/obj values: {} 642s Keys for categories{} 642s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 642s COM_VAL1.4.05 is a DDLm dictionary 642s Import mode All applied to following frames 642s [] 642s Loopable cats:[] 642s Expansion list:{} 642s Expansion cat/obj values: {} 642s Keys for categories{} 642s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 642s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 642s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 642s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 642s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 642s Doing full dictionary initialisation 642s Target id: _exptl_crystal_face.hkl 642s Found explicit loop category alias: f for exptl_crystal_face 642s Target id: _space_group_symop.seitz_matrix 642s Target id: _geom_bond.distance 642s Found explicit loop category alias: b for geom_bond 642s Found category used as item tag: subscribing 642s Set sub_subject to atom_site 642s Target id: atom_type 642s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 642s typelist = list() 642s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 642s print('names in cat = %s' % repr(__pyallitems)) 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('names in cat -> %s' % repr(__pycitems)) 642s if len(__pycitems)==0: 642s __pydummy = ciffile['_atom_site.label'] 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('After category creation, names in cat ->' + repr(__pycitems)) 642s 642s __loop_range1 = range(len(ciffile[__pycitems[0]])) 642s for __pi1 in __loop_range1: 642s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 642s if type not in typelist: 642s typelist = drel_runtime.aug_append(typelist,type) 642s 642s 642s 642s for type in copy(typelist): 642s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 642s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 642s 642s 642s 642s Target id: _atom_sites_fract_transform.vector 642s Found explicit loop category alias: t for atom_sites_fract_transform 642s Target id: _display_colour.rgb 642s Found explicit loop category alias: c for display_colour 642s Target id: _diffrn_reflns.limit_max 642s Found explicit loop category alias: t for diffrn_reflns 642s Target id: _geom_hbond.distance_da 642s Found explicit loop category alias: g for geom_hbond 642s Found category used as item tag: subscribing 642s Set sub_subject to atom_site 642s Found category used as item tag: subscribing 642s Set sub_subject to atom_site 642s Target id: _reflns.limit_max 642s Found explicit loop category alias: t for reflns 642s Target id: _atom_site_aniso.matrix_b 642s Found explicit loop category alias: a for atom_site_aniso 642s Target id: _refln.intensity_calc 642s Target id: _refln.f_squared_meas_su 642s Target id: _atom_type.number_in_cell 642s Found explicit loop category alias: t for atom_type 642s Target id: _space_group_symop.rt 642s Target id: _space_group_symop.r 642s Target id: _cell.volume 643s Found explicit loop category alias: c for cell 643s Target id: _exptl_crystal.colour 643s Target id: _space_group.multiplicity 643s Target id: geom_torsion 643s Syntax error at position 1410, line 85974 token =, value = 643s Surrounding text: .atom_site_label_1 = m1.label 643s .atom_site_label_2 *= m2.label 643s .atom_site_label_3 = m3.label 643s 643s Syntax error in method for geom_torsion; leaving as is 643s ("", 'SyntaxError()') 643s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 643s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 643s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 643s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 643s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 643s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 643s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 643s tok = call_errorfunc(self.errorfunc, errtoken, self) 643s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 643s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 643s r = errorfunc(token) 643s ^^^^^^^^^^^^^^^^ 643s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 643s raise SyntaxError 643s None 643s Target id: geom_contact 643s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 643s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 643s print('names in cat = %s' % repr(__pyallitems)) 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('names in cat -> %s' % repr(__pycitems)) 643s if len(__pycitems)==0: 643s __pydummy = ciffile['_model_site.label'] 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('After category creation, names in cat ->' + repr(__pycitems)) 643s 643s __loop_range1 = range(len(ciffile[__pycitems[0]])) 643s for __pi1 in __loop_range1: 643s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 643s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 643s 643s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 643s print('names in cat = %s' % repr(__pyallitems)) 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('names in cat -> %s' % repr(__pycitems)) 643s if len(__pycitems)==0: 643s __pydummy = ciffile['_model_site.label'] 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('After category creation, names in cat ->' + repr(__pycitems)) 643s 643s __loop_range2 = range(len(ciffile[__pycitems[0]])) 643s for __pi2 in __loop_range2: 643s if ciffile["_model_site.symop"][__pi2]!='1_555': 643s continue 643s 643s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 643s 643s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 643s 643s label = ciffile["_model_site.label"][__pi2] 643s 643s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 643s print('names in cat = %s' % repr(__pyallitems)) 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('names in cat -> %s' % repr(__pycitems)) 643s if len(__pycitems)==0: 643s __pydummy = ciffile['_space_group_symop.id'] 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('After category creation, names in cat ->' + repr(__pycitems)) 643s 643s __loop_range3 = range(len(ciffile[__pycitems[0]])) 643s for ns in __loop_range3: 643s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 643s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 643s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 643s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 643s tran = list( StarList([i,j,k])) 643s bxyz = drel_runtime.drel_add(axyz,tran) 643s 643s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 643s 643s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 643s 643s if dradc: 643s continue 643s 643s 643s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 643s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 643s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 643s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 643s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 643s 643s 643s 643s 643s 643s 643s 643s 643s 643s 643s 643s 643s Target id: _atom_site_aniso.type_symbol 643s Target id: _atom_site.type_symbol 643s Target id: _refine_diff.density_min 643s Target id: _atom_sites_cartn_transform.mat_13 643s Target id: _geom_hbond.angle_dha 643s Found explicit loop category alias: a for geom_hbond 643s Found category used as item tag: subscribing 643s Set sub_subject to atom_site 643s Target id: _atom_type_scat.cromer_mann_coeffs 643s Found explicit loop category alias: t for atom_type_scat 643s Target id: _model_site.radius_contact 643s Found explicit loop category alias: m for model_site 643s Found category used as item tag: subscribing 643s Set sub_subject to atom_type 643s Target id: _atom_sites_cartn_transform.vector 643s Target id: _cell.reciprocal_angle_alpha 643s Found explicit loop category alias: c for cell 643s Target id: _cell.reciprocal_vector_b 643s Found explicit loop category alias: c for cell 643s Target id: _model_site.type_symbol 643s Target id: _refine_ls.f_calc_precision 643s Target id: _model_site.adp_eigen_system 643s Target id: _cell.reciprocal_orthogonal_matrix 643s Target id: _refine_diff.density_rms 643s Target id: _atom_sites_cartn_transform.mat_33 643s Target id: _atom_sites_cartn_transform.matrix 643s Target id: _cell.reciprocal_angle_gamma 643s Found explicit loop category alias: c for cell 643s Target id: _refln.f_squared_meas 643s Target id: _refln.b_meas 643s Target id: _reflns_shell.d_res_limits 643s Found explicit loop category alias: s for reflns_shell 643s Target id: _cell.vector_c 643s Target id: _space_group_symop.t 643s Target id: _atom_sites_fract_transform.matrix 643s Found explicit loop category alias: a for atom_sites_fract_transform 643s Target id: _refine_diff.density_max 643s Target id: _diffrn_orient_matrix.ubij 643s Found explicit loop category alias: o for diffrn_orient_matrix 643s Target id: _cell.metric_tensor 643s Found explicit loop category alias: c for cell 643s Target id: _diffrn_standard_refln.hkl 643s Found explicit loop category alias: d for diffrn_standard_refln 643s Target id: _atom_site.site_symmetry_multiplicity 643s Found explicit loop category alias: a for atom_site 643s Target id: _refln.hkl 643s Found explicit loop category alias: r for refln 643s Target id: _atom_sites_cartn_transform.mat_22 643s Target id: _refln.a_meas 643s Target id: _model_site.radius_bond 643s Found explicit loop category alias: m for model_site 643s Found category used as item tag: subscribing 643s Set sub_subject to atom_type 643s Target id: _cell.orthogonal_matrix 643s Found explicit loop category alias: c for cell 643s Target id: _refln.sin_theta_over_lambda 643s Found explicit loop category alias: r for refln 643s Target id: _atom_type_scat.dispersion_real 643s Found explicit loop category alias: q for atom_type_scat 643s Target id: _cell.reciprocal_vector_a 643s Found explicit loop category alias: c for cell 643s Target id: geom_bond 643s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 643s dmin = ciffile['_geom.bond_distance_min'] 643s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 643s print('names in cat = %s' % repr(__pyallitems)) 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('names in cat -> %s' % repr(__pycitems)) 643s if len(__pycitems)==0: 643s __pydummy = ciffile['_model_site.label'] 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('After category creation, names in cat ->' + repr(__pycitems)) 643s 643s __loop_range1 = range(len(ciffile[__pycitems[0]])) 643s for i in __loop_range1: 643s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 643s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 643s print('names in cat = %s' % repr(__pyallitems)) 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('names in cat -> %s' % repr(__pycitems)) 643s if len(__pycitems)==0: 643s __pydummy = ciffile['_model_site.label'] 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('After category creation, names in cat ->' + repr(__pycitems)) 643s 643s __loop_range2 = range(len(ciffile[__pycitems[0]])) 643s for j in __loop_range2: 643s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 643s continue 643s 643s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 643s 643s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 643s continue 643s 643s 643s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 643s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 643s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 643s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 643s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 643s 643s 643s 643s 643s 643s 643s Target id: _refln.b_calc 643s Target id: _geom_hbond.distance_dh 643s Found explicit loop category alias: g for geom_hbond 643s Found category used as item tag: subscribing 643s Set sub_subject to atom_site 643s Found category used as item tag: subscribing 643s Set sub_subject to atom_site 643s Target id: _atom_site.fract_xyz 643s Found explicit loop category alias: a for atom_site 643s Target id: _geom_hbond.distance_ha 643s Found explicit loop category alias: g for geom_hbond 643s Found category used as item tag: subscribing 643s Set sub_subject to atom_site 643s Found category used as item tag: subscribing 643s Set sub_subject to atom_site 643s Target id: _refln.f_complex 643s Found explicit loop category alias: r for refln 643s Found category used as item tag: subscribing 643s Set sub_subject to atom_type_scat 643s Target id: _cell.atomic_mass 643s Target id: _cell.convert_uiso_to_uij 643s Found explicit loop category alias: c for cell 643s Target id: _atom_type_scat.hi_ang_fox_coeffs 643s Found explicit loop category alias: t for atom_type_scat 643s Target id: _atom_sites_cartn_transform.mat_21 643s Target id: _refln.phase_calc 643s Target id: _atom_sites_cartn_transform.mat_12 643s Target id: _exptl_crystal.density_diffrn 643s Target id: _model_site.adp_matrix_beta 643s Found explicit loop category alias: m for model_site 643s Set sub_subject to atom_site 643s Set sub_subject to space_group_symop 643s Target id: _diffrn_reflns_transf_matrix.tij 643s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 643s Target id: geom_angle 643s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 643s dmin = ciffile['_geom.bond_distance_min'] 643s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 643s print('names in cat = %s' % repr(__pyallitems)) 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('names in cat -> %s' % repr(__pycitems)) 643s if len(__pycitems)==0: 643s __pydummy = ciffile['_model_site.label'] 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('After category creation, names in cat ->' + repr(__pycitems)) 643s 643s __loop_range1 = range(len(ciffile[__pycitems[0]])) 643s for i in __loop_range1: 643s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 643s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 643s print('names in cat = %s' % repr(__pyallitems)) 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('names in cat -> %s' % repr(__pycitems)) 643s if len(__pycitems)==0: 643s __pydummy = ciffile['_model_site.label'] 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('After category creation, names in cat ->' + repr(__pycitems)) 643s 643s __loop_range2 = range(len(ciffile[__pycitems[0]])) 643s for j in __loop_range2: 643s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 643s continue 643s 643s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 643s 643s d1 = numpy.linalg.norm( v1) 643s 643s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 643s continue 643s 643s 643s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 643s 643s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 643s print('names in cat = %s' % repr(__pyallitems)) 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('names in cat -> %s' % repr(__pycitems)) 643s if len(__pycitems)==0: 643s __pydummy = ciffile['_model_site.label'] 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('After category creation, names in cat ->' + repr(__pycitems)) 643s 643s __loop_range3 = range(len(ciffile[__pycitems[0]])) 643s __loop_range3 = [a for a in __loop_range3 if a > j] 643s for k in __loop_range3: 643s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 643s continue 643s 643s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 643s 643s d2 = numpy.linalg.norm( v2) 643s 643s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 643s continue 643s 643s 643s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 643s 643s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 643s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 643s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 643s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 643s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 643s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 643s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 643s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 643s 643s 643s 643s 643s 643s 643s 643s 643s Target id: _atom_type_scat.dispersion 643s Found explicit loop category alias: s for atom_type_scat 643s Target id: _cell.reciprocal_length_a 643s Target id: _diffrn_reflns.limit_min 643s Found explicit loop category alias: t for diffrn_reflns 643s Target id: _geom_contact.distance 643s Found explicit loop category alias: c for geom_contact 643s Found category used as item tag: subscribing 643s Set sub_subject to atom_site 643s Target id: _geom_angle.value 643s Found explicit loop category alias: a for geom_angle 643s Found category used as item tag: subscribing 643s Set sub_subject to atom_site 643s Target id: _reflns.limit_min 643s Found explicit loop category alias: t for reflns 643s Target id: _diffrn_orient_refln.hkl 643s Found explicit loop category alias: a for diffrn_orient_refln 643s Target id: _model_site.fract_xyz 643s Found explicit loop category alias: m for model_site 643s Found category used as item tag: subscribing 643s Set sub_subject to atom_site 643s Target id: _refln.f_meas 643s Target id: _diffrn_refln.hkl 643s Found explicit loop category alias: a for diffrn_refln 643s Target id: _cell.vector_a 643s Target id: _refln.a_calc 643s Target id: _atom_site_aniso.matrix_u 643s Found explicit loop category alias: a for atom_site_aniso 643s Target id: _space_group.crystal_system 643s Target id: _cell.convert_uij_to_betaij 643s Found explicit loop category alias: c for cell 643s Target id: _refln.f_squared_calc 643s Target id: _atom_sites_cartn_transform.mat_31 643s Target id: _cell.reciprocal_vector_c 643s Found explicit loop category alias: c for cell 643s Target id: _refln.f_meas_su 643s Target id: _cell.vector_b 643s Target id: _atom_sites_cartn_transform.mat_23 643s Target id: _atom_site.tensor_beta 643s Found explicit loop category alias: a for atom_site 643s Target id: _atom_sites_cartn_transform.mat_32 643s Target id: _atom_type.radius_contact 643s Target id: _refln.f_calc 643s Target id: _cell.reciprocal_length_c 643s Target id: _atom_type_scat.dispersion_imag 643s Found explicit loop category alias: q for atom_type_scat 643s Target id: model_site 643s Found category used as item tag: subscribing 643s Set sub_subject to atom_type 643s Found category used as item tag: subscribing 643s Set sub_subject to atom_type 643s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 643s atomlist = list() 643s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 643s print('names in cat = %s' % repr(__pyallitems)) 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('names in cat -> %s' % repr(__pycitems)) 643s if len(__pycitems)==0: 643s __pydummy = ciffile['_atom_site.label'] 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('After category creation, names in cat ->' + repr(__pycitems)) 643s 643s __loop_range1 = range(len(ciffile[__pycitems[0]])) 643s for __pi1 in __loop_range1: 643s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 643s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 643s 643s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 643s 643s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 643s 643s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 643s 643s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 643s 643s 643s molelist = list() 643s dmin = ciffile['_geom.bond_distance_min'] 643s m = 0 643s n = 0 643s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 643s if m1!=0: 643s continue 643s 643s m = drel_runtime.aug_add(m,1) 643s 643s n = drel_runtime.aug_add(n,1) 643s 643s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 643s 643s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 643s 643s while True: 643s connect = "no" 643s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 643s if m2!=m: 643s continue 643s 643s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 643s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 643s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 643s print('names in cat = %s' % repr(__pyallitems)) 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('names in cat -> %s' % repr(__pycitems)) 643s if len(__pycitems)==0: 643s __pydummy = ciffile['_space_group_symop.id'] 643s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 643s print('After category creation, names in cat ->' + repr(__pycitems)) 643s 643s __loop_range2 = range(len(ciffile[__pycitems[0]])) 643s for ns in __loop_range2: 643s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 643s bxyz,tran = Closest( axyz,a2,ciffile) 643s 643s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 643s 643s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 643s 643s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 647s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 647s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 647s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 647s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 647s def SeitzFromJones (j,ciffile): 647s joneschrs = "123456xyz/,+- " 647s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 647s 647s axis = 0 647s 647s sign = 1 647s 647s inum = 0 647s 647s for i in range(0,numpy.subtract(len( j),1)+1,1): 647s c = j[i] 647s if c not in joneschrs: 647s print( 'illegal char in symmetry xyz') 647s 647s 647s if c==' ': 647s continue 647s 647s 647s if c==',': 647s axis = drel_runtime.aug_add(axis,1) 647s inum = 0 647s 647s sign = 1 647s 647s 647s elif c=='+': 647s sign = drel_runtime.drel_dot(+1,1) 647s 647s elif c=='-': 647s sign = drel_runtime.drel_dot(-1,1) 647s 647s elif c=='x': 647s s[axis,0] = sign 647s 647s elif c=='y': 647s s[axis,1] = sign 647s 647s elif c=='z': 647s s[axis,2] = sign 647s 647s else: 647s if inum==0: 647s m = int( c) 647s 647s if inum==1 and c!='/': 647s print( 'illegal num in symmetry xyz') 647s 647s 647s if inum==2: 647s n = int( c) 647s if n==5: 647s print( 'illegal translation in symmetry xyz') 647s 647s 647s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 647s 647s sign = 1 647s 647s 647s 647s inum = drel_runtime.aug_add(inum,1) 647s 647s 647s 647s 647s 647s SeitzFromJones = s 647s 647s 647s return SeitzFromJones 647s 647s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 647s def SymLat (s,ciffile): 647s if s[0]==' ': 647s v = StarList([5,5,5]) 647s 647s else: 647s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 647s 647s SymLat = numpy.subtract(v,5) 647s 647s 647s return SymLat 647s 647s Set sub_subject to space_group_symop 647s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 647s def SymEquiv (c,x,ciffile): 647s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 647s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 647s 647s 647s return SymEquiv 647s 647s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 647s def AtomType (s,ciffile): 647s m = len( s) 647s n = 1 647s 647s if m>1 and s[1] not in '0123456789': 647s n = 2 647s 647s 647s if m>2 and s[2] in '+-': 647s n = 3 647s 647s 647s if m>3 and s[3] in '+-': 647s n = 4 647s 647s 647s AtomType = s[0:n] 647s 647s 647s return AtomType 647s 647s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 647s def Symop (n,t,ciffile): 647s d = drel_runtime.drel_add(t,5) 647s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 647s 647s 647s return Symop 647s 647s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 647s def Closest (v,w,ciffile): 647s d = numpy.subtract(v,w) 647s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 647s 647s Closest = list( [drel_runtime.drel_add(v,t),t]) 647s 647s 647s return Closest 647s 647s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 647s def SymKey (s,ciffile): 647s if s=='.': 647s n = 1 647s 647s else: 647s n = int( s[0]) 647s 647s SymKey = n 647s 647s 647s return SymKey 647s 647s CIF_CORE3.0.06 is a DDLm dictionary 647s Import mode All applied to following frames 648s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 648s TEMPL_ATTR1.4.08 is a DDLm dictionary 648s Import mode All applied to following frames 648s [] 648s Loopable cats:[] 648s Expansion list:{} 648s Expansion cat/obj values: {} 648s Keys for categories{} 648s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 648s COM_VAL1.4.05 is a DDLm dictionary 648s Import mode All applied to following frames 648s [] 648s Loopable cats:[] 648s Expansion list:{} 648s Expansion cat/obj values: {} 648s Keys for categories{} 648s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 648s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 648s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 649s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 649s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 649s Doing full dictionary initialisation 649s Target id: _exptl_crystal_face.hkl 649s Found explicit loop category alias: f for exptl_crystal_face 649s Target id: _space_group_symop.seitz_matrix 649s Target id: _geom_bond.distance 649s Found explicit loop category alias: b for geom_bond 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_site 649s Target id: atom_type 649s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 649s typelist = list() 649s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 649s print('names in cat = %s' % repr(__pyallitems)) 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('names in cat -> %s' % repr(__pycitems)) 649s if len(__pycitems)==0: 649s __pydummy = ciffile['_atom_site.label'] 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('After category creation, names in cat ->' + repr(__pycitems)) 649s 649s __loop_range1 = range(len(ciffile[__pycitems[0]])) 649s for __pi1 in __loop_range1: 649s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 649s if type not in typelist: 649s typelist = drel_runtime.aug_append(typelist,type) 649s 649s 649s 649s for type in copy(typelist): 649s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 649s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 649s 649s 649s 649s Target id: _atom_sites_fract_transform.vector 649s Found explicit loop category alias: t for atom_sites_fract_transform 649s Target id: _display_colour.rgb 649s Found explicit loop category alias: c for display_colour 649s Target id: _diffrn_reflns.limit_max 649s Found explicit loop category alias: t for diffrn_reflns 649s Target id: _geom_hbond.distance_da 649s Found explicit loop category alias: g for geom_hbond 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_site 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_site 649s Target id: _reflns.limit_max 649s Found explicit loop category alias: t for reflns 649s Target id: _atom_site_aniso.matrix_b 649s Found explicit loop category alias: a for atom_site_aniso 649s Target id: _refln.intensity_calc 649s Target id: _refln.f_squared_meas_su 649s Target id: _atom_type.number_in_cell 649s Found explicit loop category alias: t for atom_type 649s Target id: _space_group_symop.rt 649s Target id: _space_group_symop.r 649s Target id: _cell.volume 649s Found explicit loop category alias: c for cell 649s Target id: _exptl_crystal.colour 649s Target id: _space_group.multiplicity 649s Target id: geom_torsion 649s Syntax error at position 1410, line 92028 token =, value = 649s Surrounding text: .atom_site_label_1 = m1.label 649s .atom_site_label_2 *= m2.label 649s .atom_site_label_3 = m3.label 649s 649s Syntax error in method for geom_torsion; leaving as is 649s ("", 'SyntaxError()') 649s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 649s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 649s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 649s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 649s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 649s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 649s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 649s tok = call_errorfunc(self.errorfunc, errtoken, self) 649s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 649s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 649s r = errorfunc(token) 649s ^^^^^^^^^^^^^^^^ 649s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 649s raise SyntaxError 649s None 649s Target id: geom_contact 649s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 649s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 649s print('names in cat = %s' % repr(__pyallitems)) 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('names in cat -> %s' % repr(__pycitems)) 649s if len(__pycitems)==0: 649s __pydummy = ciffile['_model_site.label'] 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('After category creation, names in cat ->' + repr(__pycitems)) 649s 649s __loop_range1 = range(len(ciffile[__pycitems[0]])) 649s for __pi1 in __loop_range1: 649s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 649s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 649s 649s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 649s print('names in cat = %s' % repr(__pyallitems)) 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('names in cat -> %s' % repr(__pycitems)) 649s if len(__pycitems)==0: 649s __pydummy = ciffile['_model_site.label'] 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('After category creation, names in cat ->' + repr(__pycitems)) 649s 649s __loop_range2 = range(len(ciffile[__pycitems[0]])) 649s for __pi2 in __loop_range2: 649s if ciffile["_model_site.symop"][__pi2]!='1_555': 649s continue 649s 649s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 649s 649s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 649s 649s label = ciffile["_model_site.label"][__pi2] 649s 649s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 649s print('names in cat = %s' % repr(__pyallitems)) 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('names in cat -> %s' % repr(__pycitems)) 649s if len(__pycitems)==0: 649s __pydummy = ciffile['_space_group_symop.id'] 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('After category creation, names in cat ->' + repr(__pycitems)) 649s 649s __loop_range3 = range(len(ciffile[__pycitems[0]])) 649s for ns in __loop_range3: 649s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 649s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 649s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 649s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 649s tran = list( StarList([i,j,k])) 649s bxyz = drel_runtime.drel_add(axyz,tran) 649s 649s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 649s 649s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 649s 649s if dradc: 649s continue 649s 649s 649s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 649s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 649s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 649s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 649s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 649s 649s 649s 649s 649s 649s 649s 649s 649s 649s 649s 649s 649s Target id: _atom_site_aniso.type_symbol 649s Target id: _atom_site.type_symbol 649s Target id: _refine_diff.density_min 649s Target id: _atom_sites_cartn_transform.mat_13 649s Target id: _geom_hbond.angle_dha 649s Found explicit loop category alias: a for geom_hbond 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_site 649s Target id: _atom_type_scat.cromer_mann_coeffs 649s Found explicit loop category alias: t for atom_type_scat 649s Target id: _model_site.radius_contact 649s Found explicit loop category alias: m for model_site 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_type 649s Target id: _atom_sites_cartn_transform.vector 649s Target id: _cell.reciprocal_angle_alpha 649s Found explicit loop category alias: c for cell 649s Target id: _cell.reciprocal_vector_b 649s Found explicit loop category alias: c for cell 649s Target id: _model_site.type_symbol 649s Target id: _refine_ls.f_calc_precision 649s Target id: _model_site.adp_eigen_system 649s Target id: _cell.reciprocal_orthogonal_matrix 649s Target id: _refine_diff.density_rms 649s Target id: _atom_sites_cartn_transform.mat_33 649s Target id: _atom_sites_cartn_transform.matrix 649s Target id: _cell.reciprocal_angle_gamma 649s Found explicit loop category alias: c for cell 649s Target id: _refln.f_squared_meas 649s Target id: _refln.b_meas 649s Target id: _reflns_shell.d_res_limits 649s Found explicit loop category alias: s for reflns_shell 649s Target id: _cell.vector_c 649s Target id: _space_group_symop.t 649s Target id: _atom_sites_fract_transform.matrix 649s Found explicit loop category alias: a for atom_sites_fract_transform 649s Target id: _refine_diff.density_max 649s Target id: _diffrn_orient_matrix.ubij 649s Found explicit loop category alias: o for diffrn_orient_matrix 649s Target id: _cell.metric_tensor 649s Found explicit loop category alias: c for cell 649s Target id: _diffrn_standard_refln.hkl 649s Found explicit loop category alias: d for diffrn_standard_refln 649s Target id: _atom_site.site_symmetry_multiplicity 649s Found explicit loop category alias: a for atom_site 649s Target id: _refln.hkl 649s Found explicit loop category alias: r for refln 649s Target id: _atom_sites_cartn_transform.mat_22 649s Target id: _refln.a_meas 649s Target id: _model_site.radius_bond 649s Found explicit loop category alias: m for model_site 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_type 649s Target id: _cell.orthogonal_matrix 649s Found explicit loop category alias: c for cell 649s Target id: _refln.sin_theta_over_lambda 649s Found explicit loop category alias: r for refln 649s Target id: _atom_type_scat.dispersion_real 649s Found explicit loop category alias: q for atom_type_scat 649s Target id: _cell.reciprocal_vector_a 649s Found explicit loop category alias: c for cell 649s Target id: geom_bond 649s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 649s dmin = ciffile['_geom.bond_distance_min'] 649s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 649s print('names in cat = %s' % repr(__pyallitems)) 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('names in cat -> %s' % repr(__pycitems)) 649s if len(__pycitems)==0: 649s __pydummy = ciffile['_model_site.label'] 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('After category creation, names in cat ->' + repr(__pycitems)) 649s 649s __loop_range1 = range(len(ciffile[__pycitems[0]])) 649s for i in __loop_range1: 649s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 649s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 649s print('names in cat = %s' % repr(__pyallitems)) 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('names in cat -> %s' % repr(__pycitems)) 649s if len(__pycitems)==0: 649s __pydummy = ciffile['_model_site.label'] 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('After category creation, names in cat ->' + repr(__pycitems)) 649s 649s __loop_range2 = range(len(ciffile[__pycitems[0]])) 649s for j in __loop_range2: 649s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 649s continue 649s 649s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 649s 649s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 649s continue 649s 649s 649s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 649s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 649s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 649s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 649s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 649s 649s 649s 649s 649s 649s 649s Target id: _refln.b_calc 649s Target id: _geom_hbond.distance_dh 649s Found explicit loop category alias: g for geom_hbond 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_site 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_site 649s Target id: _atom_site.fract_xyz 649s Found explicit loop category alias: a for atom_site 649s Target id: _geom_hbond.distance_ha 649s Found explicit loop category alias: g for geom_hbond 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_site 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_site 649s Target id: _refln.f_complex 649s Found explicit loop category alias: r for refln 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_type_scat 649s Target id: _cell.atomic_mass 649s Target id: _cell.convert_uiso_to_uij 649s Found explicit loop category alias: c for cell 649s Target id: _atom_type_scat.hi_ang_fox_coeffs 649s Found explicit loop category alias: t for atom_type_scat 649s Target id: _atom_sites_cartn_transform.mat_21 649s Target id: _refln.phase_calc 649s Target id: _atom_sites_cartn_transform.mat_12 649s Target id: _exptl_crystal.density_diffrn 649s Target id: _model_site.adp_matrix_beta 649s Found explicit loop category alias: m for model_site 649s Set sub_subject to atom_site 649s Set sub_subject to space_group_symop 649s Target id: _diffrn_reflns_transf_matrix.tij 649s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 649s Target id: geom_angle 649s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 649s dmin = ciffile['_geom.bond_distance_min'] 649s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 649s print('names in cat = %s' % repr(__pyallitems)) 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('names in cat -> %s' % repr(__pycitems)) 649s if len(__pycitems)==0: 649s __pydummy = ciffile['_model_site.label'] 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('After category creation, names in cat ->' + repr(__pycitems)) 649s 649s __loop_range1 = range(len(ciffile[__pycitems[0]])) 649s for i in __loop_range1: 649s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 649s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 649s print('names in cat = %s' % repr(__pyallitems)) 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('names in cat -> %s' % repr(__pycitems)) 649s if len(__pycitems)==0: 649s __pydummy = ciffile['_model_site.label'] 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('After category creation, names in cat ->' + repr(__pycitems)) 649s 649s __loop_range2 = range(len(ciffile[__pycitems[0]])) 649s for j in __loop_range2: 649s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 649s continue 649s 649s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 649s 649s d1 = numpy.linalg.norm( v1) 649s 649s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 649s continue 649s 649s 649s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 649s 649s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 649s print('names in cat = %s' % repr(__pyallitems)) 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('names in cat -> %s' % repr(__pycitems)) 649s if len(__pycitems)==0: 649s __pydummy = ciffile['_model_site.label'] 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('After category creation, names in cat ->' + repr(__pycitems)) 649s 649s __loop_range3 = range(len(ciffile[__pycitems[0]])) 649s __loop_range3 = [a for a in __loop_range3 if a > j] 649s for k in __loop_range3: 649s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 649s continue 649s 649s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 649s 649s d2 = numpy.linalg.norm( v2) 649s 649s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 649s continue 649s 649s 649s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 649s 649s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 649s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 649s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 649s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 649s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 649s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 649s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 649s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 649s 649s 649s 649s 649s 649s 649s 649s 649s Target id: _atom_type_scat.dispersion 649s Found explicit loop category alias: s for atom_type_scat 649s Target id: _cell.reciprocal_length_a 649s Target id: _diffrn_reflns.limit_min 649s Found explicit loop category alias: t for diffrn_reflns 649s Target id: _geom_contact.distance 649s Found explicit loop category alias: c for geom_contact 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_site 649s Target id: _geom_angle.value 649s Found explicit loop category alias: a for geom_angle 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_site 649s Target id: _reflns.limit_min 649s Found explicit loop category alias: t for reflns 649s Target id: _diffrn_orient_refln.hkl 649s Found explicit loop category alias: a for diffrn_orient_refln 649s Target id: _model_site.fract_xyz 649s Found explicit loop category alias: m for model_site 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_site 649s Target id: _refln.f_meas 649s Target id: _diffrn_refln.hkl 649s Found explicit loop category alias: a for diffrn_refln 649s Target id: _cell.vector_a 649s Target id: _refln.a_calc 649s Target id: _atom_site_aniso.matrix_u 649s Found explicit loop category alias: a for atom_site_aniso 649s Target id: _space_group.crystal_system 649s Target id: _cell.convert_uij_to_betaij 649s Found explicit loop category alias: c for cell 649s Target id: _refln.f_squared_calc 649s Target id: _atom_sites_cartn_transform.mat_31 649s Target id: _cell.reciprocal_vector_c 649s Found explicit loop category alias: c for cell 649s Target id: _refln.f_meas_su 649s Target id: _cell.vector_b 649s Target id: _atom_sites_cartn_transform.mat_23 649s Target id: _atom_site.tensor_beta 649s Found explicit loop category alias: a for atom_site 649s Target id: _atom_sites_cartn_transform.mat_32 649s Target id: _atom_type.radius_contact 649s Target id: _refln.f_calc 649s Target id: _cell.reciprocal_length_c 649s Target id: _atom_type_scat.dispersion_imag 649s Found explicit loop category alias: q for atom_type_scat 649s Target id: model_site 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_type 649s Found category used as item tag: subscribing 649s Set sub_subject to atom_type 649s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 649s atomlist = list() 649s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 649s print('names in cat = %s' % repr(__pyallitems)) 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('names in cat -> %s' % repr(__pycitems)) 649s if len(__pycitems)==0: 649s __pydummy = ciffile['_atom_site.label'] 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('After category creation, names in cat ->' + repr(__pycitems)) 649s 649s __loop_range1 = range(len(ciffile[__pycitems[0]])) 649s for __pi1 in __loop_range1: 649s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 649s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 649s 649s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 649s 649s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 649s 649s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 649s 649s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 649s 649s 649s molelist = list() 649s dmin = ciffile['_geom.bond_distance_min'] 649s m = 0 649s n = 0 649s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 649s if m1!=0: 649s continue 649s 649s m = drel_runtime.aug_add(m,1) 649s 649s n = drel_runtime.aug_add(n,1) 649s 649s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 649s 649s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 649s 649s while True: 649s connect = "no" 649s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 649s if m2!=m: 649s continue 649s 649s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 649s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 649s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 649s print('names in cat = %s' % repr(__pyallitems)) 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('names in cat -> %s' % repr(__pycitems)) 649s if len(__pycitems)==0: 649s __pydummy = ciffile['_space_group_symop.id'] 649s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 649s print('After category creation, names in cat ->' + repr(__pycitems)) 649s 649s __loop_range2 = range(len(ciffile[__pycitems[0]])) 649s for ns in __loop_range2: 649s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 649s bxyz,tran = Closest( axyz,a2,ciffile) 649s 649s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 649s 649s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 649s 649s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 650s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 650s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 650s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 650s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 650s def SeitzFromJones (j,ciffile): 650s joneschrs = "123456xyz/,+- " 650s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 650s 650s axis = 0 650s 650s sign = 1 650s 650s inum = 0 650s 650s for i in range(0,numpy.subtract(len( j),1)+1,1): 650s c = j[i] 650s if c not in joneschrs: 650s print( 'illegal char in symmetry xyz') 650s 650s 650s if c==' ': 650s continue 650s 650s 650s if c==',': 650s axis = drel_runtime.aug_add(axis,1) 650s inum = 0 650s 650s sign = 1 650s 650s 650s elif c=='+': 650s sign = drel_runtime.drel_dot(+1,1) 650s 650s elif c=='-': 650s sign = drel_runtime.drel_dot(-1,1) 650s 650s elif c=='x': 650s s[axis,0] = sign 650s 650s elif c=='y': 650s s[axis,1] = sign 650s 650s elif c=='z': 650s s[axis,2] = sign 650s 650s else: 650s if inum==0: 650s m = int( c) 650s 650s if inum==1 and c!='/': 650s print( 'illegal num in symmetry xyz') 650s 650s 650s if inum==2: 650s n = int( c) 650s if n==5: 650s print( 'illegal translation in symmetry xyz') 650s 650s 650s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 650s 650s sign = 1 650s 650s 650s 650s inum = drel_runtime.aug_add(inum,1) 650s 650s 650s 650s 650s 650s SeitzFromJones = s 650s 650s 650s return SeitzFromJones 650s 650s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 650s def SymLat (s,ciffile): 650s if s[0]==' ': 650s v = StarList([5,5,5]) 650s 650s else: 650s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 650s 650s SymLat = numpy.subtract(v,5) 650s 650s 650s return SymLat 650s 650s Set sub_subject to space_group_symop 650s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 650s def SymEquiv (c,x,ciffile): 650s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 650s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 650s 650s 650s return SymEquiv 650s 650s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 650s def AtomType (s,ciffile): 650s m = len( s) 650s n = 1 650s 650s if m>1 and s[1] not in '0123456789': 650s n = 2 650s 650s 650s if m>2 and s[2] in '+-': 650s n = 3 650s 650s 650s if m>3 and s[3] in '+-': 650s n = 4 650s 650s 650s AtomType = s[0:n] 650s 650s 650s return AtomType 650s 650s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 650s def Symop (n,t,ciffile): 650s d = drel_runtime.drel_add(t,5) 650s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 650s 650s 650s return Symop 650s 650s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 650s def Closest (v,w,ciffile): 650s d = numpy.subtract(v,w) 650s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 650s 650s Closest = list( [drel_runtime.drel_add(v,t),t]) 650s 650s 650s return Closest 650s 650s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 650s def SymKey (s,ciffile): 650s if s=='.': 650s n = 1 650s 650s else: 650s n = int( s[0]) 650s 650s SymKey = n 650s 650s 650s return SymKey 650s 650s demo_dic0.1.1 is a DDLm dictionary 650s Import mode All applied to following frames 650s [] 650s Loopable cats:['simple_data_axis', 'diffrn_scan_frame', 'array_structure', 'array_element_size', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'array_intensities', 'diffrn_detector_monolithic', 'axis', 'diffrn_data_frame', 'diffrn_scan_simple_frames', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'simple_array_axis', 'detector_axis', 'diffrn_scan_simple', 'array_data', 'diffrn_scan', 'goniometer_axis', 'diffrn_measurement', 'array_structure_list', 'diffrn_detector_element', 'diffrn_refln', 'diffrn_radiation', 'diffrn_scan_axis', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'full_frame'] 650s Expansion list:{} 650s Expansion cat/obj values: {} 650s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure': [['_array_structure.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'full_frame': [['_full_frame.id']]} 650s Doing full dictionary initialisation 650s Target id: simple_data_axis 650s Set sub_subject to diffrn_scan 650s Set sub_subject to full_frame 650s Set sub_subject to diffrn_scan_simple 650s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 650s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_scan_array_data.scan_id'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range1 = range(len(ciffile[__pycitems[0]])) 650s for __pi1 in __loop_range1: 650s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 650s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 650s 650s frame_key = StarList([scan_id,one_frame_id]) 650s 650s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 650s 650s maxprec = 0 650s 650s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.axis_set_id'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_array_structure_list.array_id'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range2 = range(len(ciffile[__pycitems[0]])) 650s for __pi2 in __loop_range2: 650s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 650s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 650s precedence = ciffile["_array_structure_list.precedence"][__pi2] 650s 650s maxprec = max( StarList([maxprec,precedence])) 650s 650s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range3 = range(len(ciffile[__pycitems[0]])) 650s for __pi3 in __loop_range3: 650s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 650s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 650s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 650s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 650s 650s 650s 650s 650s 650s 650s 650s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 650s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 650s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 650s 650s 650s 650s 650s Target id: diffrn_scan_frame 650s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 650s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 650s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 650s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 650s 650s 650s 650s Target id: _full_frame.frame_id 650s Target id: scan_array_data 650s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 650s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range1 = range(len(ciffile[__pycitems[0]])) 650s for __pi1 in __loop_range1: 650s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 650s 650s 650s 650s Target id: _diffrn_scan.number_of_scanned_axes 650s Found explicit loop category alias: ds for diffrn_scan 650s Target id: _axis.vector[2] 650s Target id: _axis.vector[1] 650s Target id: _diffrn_detector.number_of_elements 650s Found explicit loop category alias: dd for diffrn_detector 650s Target id: _diffrn_scan_simple.axis_id 650s Found explicit loop category alias: dss for diffrn_scan_simple 650s Target id: _diffrn_scan_simple_frames.id 650s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 650s Target id: _diffrn_detector_element.key 650s Target id: _diffrn_scan.frame_id_start 650s Found explicit loop category alias: ds for diffrn_scan 650s Target id: _axis.vector[3] 650s Target id: diffrn_scan_simple_frames 650s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 650s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_scan_array_data.scan_id'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range1 = range(len(ciffile[__pycitems[0]])) 650s for __pi1 in __loop_range1: 650s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 650s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 650s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 650s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 650s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 650s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 650s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 650s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 650s 650s 650s 650s 650s Target id: _simple_array_axis.offset_convention2 650s Found explicit loop category alias: saa for simple_array_axis 650s Target id: simple_array_axis 650s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 650s seen_sets = list() 650s seen_axes = list() 650s coupled_sets = list() 650s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range1 = range(len(ciffile[__pycitems[0]])) 650s for __pi1 in __loop_range1: 650s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 650s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 650s 650s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 650s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 650s 650s else: 650s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 650s 650s 650s 650s coupled_axes = list() 650s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range2 = range(len(ciffile[__pycitems[0]])) 650s for __pi2 in __loop_range2: 650s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 650s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 650s 650s 650s __pyallitems = {'_axis.vector_convention2', '_axis.equipment_component', '_axis.vector[2]', '_axis.key', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.id', '_axis.vector[3]', '_axis.offset[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset[3]', '_axis.offset_convention2', '_axis.offset', '_axis.vector', '_axis.type', '_axis.rotation', '_axis.offset[2]'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_axis.id'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range2 = range(len(ciffile[__pycitems[0]])) 650s for __pi2 in __loop_range2: 650s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 650s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 650s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 650s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 650s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 650s 650s 650s 650s 650s Target id: _diffrn_scan.number_of_detectors 651s Target id: _diffrn_scan_axis.key 651s Target id: _diffrn_detector_monolithic_element.key 651s Target id: _full_frame.scan_id 651s Target id: _axis.key 651s Target id: array_data 651s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 651s __pyallitems = {'_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 651s print('names in cat = %s' % repr(__pyallitems)) 651s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 651s print('names in cat -> %s' % repr(__pycitems)) 651s if len(__pycitems)==0: 651s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 651s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 651s print('After category creation, names in cat ->' + repr(__pycitems)) 651s 651s __loop_range2 = range(len(ciffile[__pycitems[0]])) 651s for __pi2 in __loop_range2: 651s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 651s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 651s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 651s 651s 651s 651s 651s Target id: _axis.offset_convention2 651s Target id: _axis.vector 651s Target id: _diffrn_scan_frame.key 651s Target id: _full_frame.id 651s Target id: _axis.vector_convention2 651s Target id: _diffrn_data_frame.key 651s Found explicit loop category alias: ddf for diffrn_data_frame 651s Target id: _simple_array_axis.vector_convention2 651s Found explicit loop category alias: saa for simple_array_axis 651s Target id: _scan_array_data.array_data 651s Found explicit loop category alias: sad for scan_array_data 651s Set sub_subject to diffrn_scan 651s Set sub_subject to diffrn_scan_frame 651s Set sub_subject to full_frame 651s Set sub_subject to array_data 651s Target id: _axis.offset 651s Target id: _diffrn_data_frame.detector_element_key 651s Target id: _array_structure_list_axis.id 651s Target id: _array_structure_list.id 651s All recursive calls will set allow_defaults to False 651s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 651s Aliases for _diffrn_detector_monolithic.id: [] 651s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 651s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 651s Aliases for _diffrn_detector.number_of_elements: [] 651s Executing function for _diffrn_detector.number_of_elements: 651s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 651s Function passed variables 'adscq210-sn457' 651s names in cat = {'_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.key'} 651s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 651s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 651s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 651s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.diffrn_id', '_diffrn_detector.id', '_diffrn_detector.type', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'] 651s _diffrn_detector.diffrn_id: is_value False provide_value False value ['DS1'] 651s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 651s Turning [1] into string 651s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_d.iffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 651s Set _diffrn_detector.number_of_elements to derived value [1] 651s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 651s Source dataname set: {'number_of_axes', 'make', 'gain_setting', 'id', 'number_of_elements', 'diffrn_id', 'layer_thickness', 'description'} 651s Target dataname set: {'id'} 651s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 651s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 651s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 651s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 651s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 656s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 656s Fixing item order for ['_diffrn_detector_monolithic.id'] 656s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 656s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 656s CIF_CORE3.0.06 is a DDLm dictionary 656s Import mode All applied to following frames 656s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 656s TEMPL_ATTR1.4.08 is a DDLm dictionary 656s Import mode All applied to following frames 656s [] 656s Loopable cats:[] 656s Expansion list:{} 656s Expansion cat/obj values: {} 656s Keys for categories{} 656s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 656s COM_VAL1.4.05 is a DDLm dictionary 656s Import mode All applied to following frames 656s [] 656s Loopable cats:[] 656s Expansion list:{} 656s Expansion cat/obj values: {} 656s Keys for categories{} 656s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 656s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 656s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 656s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 656s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 656s Doing full dictionary initialisation 656s Target id: _exptl_crystal_face.hkl 656s Found explicit loop category alias: f for exptl_crystal_face 656s Target id: _space_group_symop.seitz_matrix 656s Target id: _geom_bond.distance 656s Found explicit loop category alias: b for geom_bond 656s Found category used as item tag: subscribing 656s Set sub_subject to atom_site 656s Target id: atom_type 656s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 657s typelist = list() 657s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_atom_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range1 = range(len(ciffile[__pycitems[0]])) 657s for __pi1 in __loop_range1: 657s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 657s if type not in typelist: 657s typelist = drel_runtime.aug_append(typelist,type) 657s 657s 657s 657s for type in copy(typelist): 657s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 657s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 657s 657s 657s 657s Target id: _atom_sites_fract_transform.vector 657s Found explicit loop category alias: t for atom_sites_fract_transform 657s Target id: _display_colour.rgb 657s Found explicit loop category alias: c for display_colour 657s Target id: _diffrn_reflns.limit_max 657s Found explicit loop category alias: t for diffrn_reflns 657s Target id: _geom_hbond.distance_da 657s Found explicit loop category alias: g for geom_hbond 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Target id: _reflns.limit_max 657s Found explicit loop category alias: t for reflns 657s Target id: _atom_site_aniso.matrix_b 657s Found explicit loop category alias: a for atom_site_aniso 657s Target id: _refln.intensity_calc 657s Target id: _refln.f_squared_meas_su 657s Target id: _atom_type.number_in_cell 657s Found explicit loop category alias: t for atom_type 657s Target id: _space_group_symop.rt 657s Target id: _space_group_symop.r 657s Target id: _cell.volume 657s Found explicit loop category alias: c for cell 657s Target id: _exptl_crystal.colour 657s Target id: _space_group.multiplicity 657s Target id: geom_torsion 657s Syntax error at position 1410, line 98749 token =, value = 657s Surrounding text: .atom_site_label_1 = m1.label 657s .atom_site_label_2 *= m2.label 657s .atom_site_label_3 = m3.label 657s 657s Syntax error in method for geom_torsion; leaving as is 657s ("", 'SyntaxError()') 657s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 657s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 657s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 657s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 657s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 657s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 657s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 657s tok = call_errorfunc(self.errorfunc, errtoken, self) 657s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 657s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 657s r = errorfunc(token) 657s ^^^^^^^^^^^^^^^^ 657s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 657s raise SyntaxError 657s None 657s Target id: geom_contact 657s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 657s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_model_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range1 = range(len(ciffile[__pycitems[0]])) 657s for __pi1 in __loop_range1: 657s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 657s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 657s 657s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_model_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range2 = range(len(ciffile[__pycitems[0]])) 657s for __pi2 in __loop_range2: 657s if ciffile["_model_site.symop"][__pi2]!='1_555': 657s continue 657s 657s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 657s 657s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 657s 657s label = ciffile["_model_site.label"][__pi2] 657s 657s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_space_group_symop.id'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range3 = range(len(ciffile[__pycitems[0]])) 657s for ns in __loop_range3: 657s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 657s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 657s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 657s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 657s tran = list( StarList([i,j,k])) 657s bxyz = drel_runtime.drel_add(axyz,tran) 657s 657s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 657s 657s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 657s 657s if dradc: 657s continue 657s 657s 657s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 657s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 657s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 657s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 657s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 657s 657s 657s 657s 657s 657s 657s 657s 657s 657s 657s 657s 657s Target id: _atom_site_aniso.type_symbol 657s Target id: _atom_site.type_symbol 657s Target id: _refine_diff.density_min 657s Target id: _atom_sites_cartn_transform.mat_13 657s Target id: _geom_hbond.angle_dha 657s Found explicit loop category alias: a for geom_hbond 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Target id: _atom_type_scat.cromer_mann_coeffs 657s Found explicit loop category alias: t for atom_type_scat 657s Target id: _model_site.radius_contact 657s Found explicit loop category alias: m for model_site 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_type 657s Target id: _atom_sites_cartn_transform.vector 657s Target id: _cell.reciprocal_angle_alpha 657s Found explicit loop category alias: c for cell 657s Target id: _cell.reciprocal_vector_b 657s Found explicit loop category alias: c for cell 657s Target id: _model_site.type_symbol 657s Target id: _refine_ls.f_calc_precision 657s Target id: _model_site.adp_eigen_system 657s Target id: _cell.reciprocal_orthogonal_matrix 657s Target id: _refine_diff.density_rms 657s Target id: _atom_sites_cartn_transform.mat_33 657s Target id: _atom_sites_cartn_transform.matrix 657s Target id: _cell.reciprocal_angle_gamma 657s Found explicit loop category alias: c for cell 657s Target id: _refln.f_squared_meas 657s Target id: _refln.b_meas 657s Target id: _reflns_shell.d_res_limits 657s Found explicit loop category alias: s for reflns_shell 657s Target id: _cell.vector_c 657s Target id: _space_group_symop.t 657s Target id: _atom_sites_fract_transform.matrix 657s Found explicit loop category alias: a for atom_sites_fract_transform 657s Target id: _refine_diff.density_max 657s Target id: _diffrn_orient_matrix.ubij 657s Found explicit loop category alias: o for diffrn_orient_matrix 657s Target id: _cell.metric_tensor 657s Found explicit loop category alias: c for cell 657s Target id: _diffrn_standard_refln.hkl 657s Found explicit loop category alias: d for diffrn_standard_refln 657s Target id: _atom_site.site_symmetry_multiplicity 657s Found explicit loop category alias: a for atom_site 657s Target id: _refln.hkl 657s Found explicit loop category alias: r for refln 657s Target id: _atom_sites_cartn_transform.mat_22 657s Target id: _refln.a_meas 657s Target id: _model_site.radius_bond 657s Found explicit loop category alias: m for model_site 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_type 657s Target id: _cell.orthogonal_matrix 657s Found explicit loop category alias: c for cell 657s Target id: _refln.sin_theta_over_lambda 657s Found explicit loop category alias: r for refln 657s Target id: _atom_type_scat.dispersion_real 657s Found explicit loop category alias: q for atom_type_scat 657s Target id: _cell.reciprocal_vector_a 657s Found explicit loop category alias: c for cell 657s Target id: geom_bond 657s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 657s dmin = ciffile['_geom.bond_distance_min'] 657s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_model_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range1 = range(len(ciffile[__pycitems[0]])) 657s for i in __loop_range1: 657s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 657s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_model_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range2 = range(len(ciffile[__pycitems[0]])) 657s for j in __loop_range2: 657s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 657s continue 657s 657s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 657s 657s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 657s continue 657s 657s 657s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 657s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 657s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 657s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 657s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 657s 657s 657s 657s 657s 657s 657s Target id: _refln.b_calc 657s Target id: _geom_hbond.distance_dh 657s Found explicit loop category alias: g for geom_hbond 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Target id: _atom_site.fract_xyz 657s Found explicit loop category alias: a for atom_site 657s Target id: _geom_hbond.distance_ha 657s Found explicit loop category alias: g for geom_hbond 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Target id: _refln.f_complex 657s Found explicit loop category alias: r for refln 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_type_scat 657s Target id: _cell.atomic_mass 657s Target id: _cell.convert_uiso_to_uij 657s Found explicit loop category alias: c for cell 657s Target id: _atom_type_scat.hi_ang_fox_coeffs 657s Found explicit loop category alias: t for atom_type_scat 657s Target id: _atom_sites_cartn_transform.mat_21 657s Target id: _refln.phase_calc 657s Target id: _atom_sites_cartn_transform.mat_12 657s Target id: _exptl_crystal.density_diffrn 657s Target id: _model_site.adp_matrix_beta 657s Found explicit loop category alias: m for model_site 657s Set sub_subject to atom_site 657s Set sub_subject to space_group_symop 657s Target id: _diffrn_reflns_transf_matrix.tij 657s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 657s Target id: geom_angle 657s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 657s dmin = ciffile['_geom.bond_distance_min'] 657s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_model_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range1 = range(len(ciffile[__pycitems[0]])) 657s for i in __loop_range1: 657s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 657s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_model_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range2 = range(len(ciffile[__pycitems[0]])) 657s for j in __loop_range2: 657s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 657s continue 657s 657s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 657s 657s d1 = numpy.linalg.norm( v1) 657s 657s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 657s continue 657s 657s 657s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 657s 657s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_model_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range3 = range(len(ciffile[__pycitems[0]])) 657s __loop_range3 = [a for a in __loop_range3 if a > j] 657s for k in __loop_range3: 657s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 657s continue 657s 657s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 657s 657s d2 = numpy.linalg.norm( v2) 657s 657s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 657s continue 657s 657s 657s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 657s 657s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 657s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 657s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 657s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 657s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 657s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 657s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 657s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 657s 657s 657s 657s 657s 657s 657s 657s 657s Target id: _atom_type_scat.dispersion 657s Found explicit loop category alias: s for atom_type_scat 657s Target id: _cell.reciprocal_length_a 657s Target id: _diffrn_reflns.limit_min 657s Found explicit loop category alias: t for diffrn_reflns 657s Target id: _geom_contact.distance 657s Found explicit loop category alias: c for geom_contact 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Target id: _geom_angle.value 657s Found explicit loop category alias: a for geom_angle 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Target id: _reflns.limit_min 657s Found explicit loop category alias: t for reflns 657s Target id: _diffrn_orient_refln.hkl 657s Found explicit loop category alias: a for diffrn_orient_refln 657s Target id: _model_site.fract_xyz 657s Found explicit loop category alias: m for model_site 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Target id: _refln.f_meas 657s Target id: _diffrn_refln.hkl 657s Found explicit loop category alias: a for diffrn_refln 657s Target id: _cell.vector_a 657s Target id: _refln.a_calc 657s Target id: _atom_site_aniso.matrix_u 657s Found explicit loop category alias: a for atom_site_aniso 657s Target id: _space_group.crystal_system 657s Target id: _cell.convert_uij_to_betaij 657s Found explicit loop category alias: c for cell 657s Target id: _refln.f_squared_calc 657s Target id: _atom_sites_cartn_transform.mat_31 657s Target id: _cell.reciprocal_vector_c 657s Found explicit loop category alias: c for cell 657s Target id: _refln.f_meas_su 657s Target id: _cell.vector_b 657s Target id: _atom_sites_cartn_transform.mat_23 657s Target id: _atom_site.tensor_beta 657s Found explicit loop category alias: a for atom_site 657s Target id: _atom_sites_cartn_transform.mat_32 657s Target id: _atom_type.radius_contact 657s Target id: _refln.f_calc 657s Target id: _cell.reciprocal_length_c 657s Target id: _atom_type_scat.dispersion_imag 657s Found explicit loop category alias: q for atom_type_scat 657s Target id: model_site 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_type 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_type 657s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 657s atomlist = list() 657s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_atom_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range1 = range(len(ciffile[__pycitems[0]])) 657s for __pi1 in __loop_range1: 657s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 657s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 657s 657s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 657s 657s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 657s 657s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 657s 657s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 657s 657s 657s molelist = list() 657s dmin = ciffile['_geom.bond_distance_min'] 657s m = 0 657s n = 0 657s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 657s if m1!=0: 657s continue 657s 657s m = drel_runtime.aug_add(m,1) 657s 657s n = drel_runtime.aug_add(n,1) 657s 657s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 657s 657s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 657s 657s while True: 657s connect = "no" 657s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 657s if m2!=m: 657s continue 657s 657s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 657s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 657s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_space_group_symop.id'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range2 = range(len(ciffile[__pycitems[0]])) 657s for ns in __loop_range2: 657s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 657s bxyz,tran = Closest( axyz,a2,ciffile) 657s 657s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 657s 657s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 657s 657s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 658s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 658s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 658s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 658s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 658s def SeitzFromJones (j,ciffile): 658s joneschrs = "123456xyz/,+- " 658s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 658s 658s axis = 0 658s 658s sign = 1 658s 658s inum = 0 658s 658s for i in range(0,numpy.subtract(len( j),1)+1,1): 658s c = j[i] 658s if c not in joneschrs: 658s print( 'illegal char in symmetry xyz') 658s 658s 658s if c==' ': 658s continue 658s 658s 658s if c==',': 658s axis = drel_runtime.aug_add(axis,1) 658s inum = 0 658s 658s sign = 1 658s 658s 658s elif c=='+': 658s sign = drel_runtime.drel_dot(+1,1) 658s 658s elif c=='-': 658s sign = drel_runtime.drel_dot(-1,1) 658s 658s elif c=='x': 658s s[axis,0] = sign 658s 658s elif c=='y': 658s s[axis,1] = sign 658s 658s elif c=='z': 658s s[axis,2] = sign 658s 658s else: 658s if inum==0: 658s m = int( c) 658s 658s if inum==1 and c!='/': 658s print( 'illegal num in symmetry xyz') 658s 658s 658s if inum==2: 658s n = int( c) 658s if n==5: 658s print( 'illegal translation in symmetry xyz') 658s 658s 658s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 658s 658s sign = 1 658s 658s 658s 658s inum = drel_runtime.aug_add(inum,1) 658s 658s 658s 658s 658s 658s SeitzFromJones = s 658s 658s 658s return SeitzFromJones 658s 658s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 658s def SymLat (s,ciffile): 658s if s[0]==' ': 658s v = StarList([5,5,5]) 658s 658s else: 658s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 658s 658s SymLat = numpy.subtract(v,5) 658s 658s 658s return SymLat 658s 658s Set sub_subject to space_group_symop 658s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 658s def SymEquiv (c,x,ciffile): 658s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 658s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 658s 658s 658s return SymEquiv 658s 658s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 658s def AtomType (s,ciffile): 658s m = len( s) 658s n = 1 658s 658s if m>1 and s[1] not in '0123456789': 658s n = 2 658s 658s 658s if m>2 and s[2] in '+-': 658s n = 3 658s 658s 658s if m>3 and s[3] in '+-': 658s n = 4 658s 658s 658s AtomType = s[0:n] 658s 658s 658s return AtomType 658s 658s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 658s def Symop (n,t,ciffile): 658s d = drel_runtime.drel_add(t,5) 658s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 658s 658s 658s return Symop 658s 658s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 658s def Closest (v,w,ciffile): 658s d = numpy.subtract(v,w) 658s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 658s 658s Closest = list( [drel_runtime.drel_add(v,t),t]) 658s 658s 658s return Closest 658s 658s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 658s def SymKey (s,ciffile): 658s if s=='.': 658s n = 1 658s 658s else: 658s n = int( s[0]) 658s 658s SymKey = n 658s 658s 658s return SymKey 658s 658s demo_dic0.1.1 is a DDLm dictionary 658s Import mode All applied to following frames 658s [] 658s Loopable cats:['simple_data_axis', 'diffrn_scan_frame', 'array_structure', 'array_element_size', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'array_intensities', 'diffrn_detector_monolithic', 'axis', 'diffrn_data_frame', 'diffrn_scan_simple_frames', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'simple_array_axis', 'detector_axis', 'diffrn_scan_simple', 'array_data', 'diffrn_scan', 'goniometer_axis', 'diffrn_measurement', 'array_structure_list', 'diffrn_detector_element', 'diffrn_refln', 'diffrn_radiation', 'diffrn_scan_axis', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'full_frame'] 658s Expansion list:{} 658s Expansion cat/obj values: {} 658s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure': [['_array_structure.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'full_frame': [['_full_frame.id']]} 658s Doing full dictionary initialisation 658s Target id: simple_data_axis 658s Set sub_subject to diffrn_scan 658s Set sub_subject to full_frame 658s Set sub_subject to diffrn_scan_simple 658s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 658s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 658s print('names in cat = %s' % repr(__pyallitems)) 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('names in cat -> %s' % repr(__pycitems)) 658s if len(__pycitems)==0: 658s __pydummy = ciffile['_scan_array_data.scan_id'] 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('After category creation, names in cat ->' + repr(__pycitems)) 658s 658s __loop_range1 = range(len(ciffile[__pycitems[0]])) 658s for __pi1 in __loop_range1: 658s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 658s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 658s 658s frame_key = StarList([scan_id,one_frame_id]) 658s 658s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 658s 658s maxprec = 0 658s 658s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.axis_set_id'} 658s print('names in cat = %s' % repr(__pyallitems)) 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('names in cat -> %s' % repr(__pycitems)) 658s if len(__pycitems)==0: 658s __pydummy = ciffile['_array_structure_list.array_id'] 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('After category creation, names in cat ->' + repr(__pycitems)) 658s 658s __loop_range2 = range(len(ciffile[__pycitems[0]])) 658s for __pi2 in __loop_range2: 658s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 658s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 658s precedence = ciffile["_array_structure_list.precedence"][__pi2] 658s 658s maxprec = max( StarList([maxprec,precedence])) 658s 658s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 658s print('names in cat = %s' % repr(__pyallitems)) 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('names in cat -> %s' % repr(__pycitems)) 658s if len(__pycitems)==0: 658s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('After category creation, names in cat ->' + repr(__pycitems)) 658s 658s __loop_range3 = range(len(ciffile[__pycitems[0]])) 658s for __pi3 in __loop_range3: 658s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 658s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 658s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 658s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 658s 658s 658s 658s 658s 658s 658s 658s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 658s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 658s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 658s 658s 658s 658s 658s Target id: diffrn_scan_frame 658s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 658s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 658s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 658s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 658s 658s 658s 658s Target id: _full_frame.frame_id 658s Target id: scan_array_data 658s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 658s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 658s print('names in cat = %s' % repr(__pyallitems)) 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('names in cat -> %s' % repr(__pycitems)) 658s if len(__pycitems)==0: 658s __pydummy = ciffile['_'] 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('After category creation, names in cat ->' + repr(__pycitems)) 658s 658s __loop_range1 = range(len(ciffile[__pycitems[0]])) 658s for __pi1 in __loop_range1: 658s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 658s 658s 658s 658s Target id: _diffrn_scan.number_of_scanned_axes 658s Found explicit loop category alias: ds for diffrn_scan 658s Target id: _axis.vector[2] 658s Target id: _axis.vector[1] 658s Target id: _diffrn_detector.number_of_elements 658s Found explicit loop category alias: dd for diffrn_detector 658s Target id: _diffrn_scan_simple.axis_id 658s Found explicit loop category alias: dss for diffrn_scan_simple 658s Target id: _diffrn_scan_simple_frames.id 658s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 658s Target id: _diffrn_detector_element.key 658s Target id: _diffrn_scan.frame_id_start 658s Found explicit loop category alias: ds for diffrn_scan 658s Target id: _axis.vector[3] 658s Target id: diffrn_scan_simple_frames 658s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 658s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 658s print('names in cat = %s' % repr(__pyallitems)) 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('names in cat -> %s' % repr(__pycitems)) 658s if len(__pycitems)==0: 658s __pydummy = ciffile['_scan_array_data.scan_id'] 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('After category creation, names in cat ->' + repr(__pycitems)) 658s 658s __loop_range1 = range(len(ciffile[__pycitems[0]])) 658s for __pi1 in __loop_range1: 658s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 658s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 658s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 658s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 658s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 658s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 658s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 658s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 658s 658s 658s 658s 658s Target id: _simple_array_axis.offset_convention2 658s Found explicit loop category alias: saa for simple_array_axis 658s Target id: simple_array_axis 658s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 658s seen_sets = list() 658s seen_axes = list() 658s coupled_sets = list() 658s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 658s print('names in cat = %s' % repr(__pyallitems)) 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('names in cat -> %s' % repr(__pycitems)) 658s if len(__pycitems)==0: 658s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('After category creation, names in cat ->' + repr(__pycitems)) 658s 658s __loop_range1 = range(len(ciffile[__pycitems[0]])) 658s for __pi1 in __loop_range1: 658s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 658s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 658s 658s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 658s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 658s 658s else: 658s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 658s 658s 658s 658s coupled_axes = list() 658s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 658s print('names in cat = %s' % repr(__pyallitems)) 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('names in cat -> %s' % repr(__pycitems)) 658s if len(__pycitems)==0: 658s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('After category creation, names in cat ->' + repr(__pycitems)) 658s 658s __loop_range2 = range(len(ciffile[__pycitems[0]])) 658s for __pi2 in __loop_range2: 658s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 658s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 658s 658s 658s __pyallitems = {'_axis.vector_convention2', '_axis.equipment_component', '_axis.vector[2]', '_axis.key', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.id', '_axis.vector[3]', '_axis.offset[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset[3]', '_axis.offset_convention2', '_axis.offset', '_axis.vector', '_axis.type', '_axis.rotation', '_axis.offset[2]'} 658s print('names in cat = %s' % repr(__pyallitems)) 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('names in cat -> %s' % repr(__pycitems)) 658s if len(__pycitems)==0: 658s __pydummy = ciffile['_axis.id'] 658s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 658s print('After category creation, names in cat ->' + repr(__pycitems)) 658s 658s __loop_range2 = range(len(ciffile[__pycitems[0]])) 658s for __pi2 in __loop_range2: 658s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 658s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 658s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 658s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 658s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 658s 658s 658s 658s 658s Target id: _diffrn_scan.number_of_detectors 659s Target id: _diffrn_scan_axis.key 659s Target id: _diffrn_detector_monolithic_element.key 659s Target id: _full_frame.scan_id 659s Target id: _axis.key 659s Target id: array_data 659s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 659s __pyallitems = {'_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 659s print('names in cat = %s' % repr(__pyallitems)) 659s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 659s print('names in cat -> %s' % repr(__pycitems)) 659s if len(__pycitems)==0: 659s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 659s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 659s print('After category creation, names in cat ->' + repr(__pycitems)) 659s 659s __loop_range2 = range(len(ciffile[__pycitems[0]])) 659s for __pi2 in __loop_range2: 659s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 659s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 659s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 659s 659s 659s 659s 659s Target id: _axis.offset_convention2 659s Target id: _axis.vector 659s Target id: _diffrn_scan_frame.key 659s Target id: _full_frame.id 659s Target id: _axis.vector_convention2 659s Target id: _diffrn_data_frame.key 659s Found explicit loop category alias: ddf for diffrn_data_frame 659s Target id: _simple_array_axis.vector_convention2 659s Found explicit loop category alias: saa for simple_array_axis 659s Target id: _scan_array_data.array_data 659s Found explicit loop category alias: sad for scan_array_data 659s Set sub_subject to diffrn_scan 659s Set sub_subject to diffrn_scan_frame 659s Set sub_subject to full_frame 659s Set sub_subject to array_data 659s Target id: _axis.offset 659s Target id: _diffrn_data_frame.detector_element_key 659s Target id: _array_structure_list_axis.id 659s Target id: _array_structure_list.id 659s All recursive calls will set allow_defaults to False 659s Recursion watch: call stack: ['_full_frame.id'] 659s Aliases for _full_frame.id: [] 659s **Now constructing category full_frame using DDLm attributes** 659s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 659s Aliases for _diffrn_data_frame.detector_element_key: [] 659s Executing function for _diffrn_data_frame.detector_element_key: 659s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 659s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 659s Function passed variables 'element1' 'adscq210-sn457' 659s Function passed variables 'element1' 'adscq210-sn457' 659s Function passed variables 'element1' 'adscq210-sn457' 659s Function passed variables 'element1' 'adscq210-sn457' 659s Function passed variables 'element1' 'adscq210-sn457' 659s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.id'] 659s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 659s _diffrn_data_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 659s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 659s Set _diffrn_data_frame.detector_element_key to derived value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 659s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 659s Aliases for _diffrn_detector_monolithic_element.key: [] 659s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 659s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 659s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 659s Aliases for _diffrn_detector_monolithic.id: [] 659s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 659s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 659s Aliases for _diffrn_detector.number_of_elements: [] 659s Executing function for _diffrn_detector.number_of_elements: 659s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 659s Function passed variables 'adscq210-sn457' 659s names in cat = {'_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.key'} 659s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 659s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 659s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 659s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.diffrn_id', '_diffrn_detector.id', '_diffrn_detector.type', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'] 659s _diffrn_detector.diffrn_id: is_value False provide_value False value ['DS1'] 659s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 659s Turning [1] into string 659s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 659s Set _diffrn_detector.number_of_elements to derived value [1] 659s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 659s Source dataname set: {'number_of_axes', 'make', 'gain_setting', 'id', 'number_of_elements', 'diffrn_id', 'layer_thickness', 'description'} 659s Target dataname set: {'id'} 659s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 659s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 659s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 659s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 659s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 659s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 659s Fixing item order for ['_diffrn_detector_monolithic.id'] 659s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 659s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 659s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 659s Aliases for _diffrn_detector_element.key: [] 659s Executing function for _diffrn_detector_element.key: 659s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 659s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 659s Function passed variables 'element1' 'adscq210-sn457' 659s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 659s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 659s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 659s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 659s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 659s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 659s Source dataname set: {'reference_center_units', 'id', 'detector_id', 'reference_center_fast', 'reference_center_slow', 'key'} 659s Target dataname set: {'id', 'key', 'detector_id'} 659s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 659s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 659s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 659s Source dataname set: {'id'} 659s Target dataname set: {'id', 'key', 'detector_id'} 659s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 659s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 659s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 659s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 659s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 659s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 659s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 659s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} 659s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 659s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 659s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 659s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} 659s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 659s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 659s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 659s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 659s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 659s **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} 659s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 659s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 659s Aliases for _diffrn_data_frame.key: [] 659s Executing function for _diffrn_data_frame.key: 659s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 659s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 659s Function passed variables 'scan1' 'frame1' 659s Function passed variables 'scan1' 'frame2' 659s Function passed variables 'scan1' 'frame3' 659s Function passed variables 'scan1' 'frame4' 659s Function passed variables 'scan1' 'frame5' 659s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_key'] 659s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 659s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 659s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 659s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 659s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 659s Source dataname set: {'array_section_id', 'array_id', 'detector_element_id', 'details', 'id', 'detector_element_key', 'detector_id', 'center_fast', 'center_slow', 'scan_id', 'binary_id', 'center_units', 'key'} 659s Target dataname set: {'detector_element_id', 'array_id', 'id', 'detector_element_key', 'scan_id', 'frame_id', 'binary_id'} 659s Projecting through following datanames from diffrn_data_frame to full_frame{'array_id', 'detector_element_id', 'scan_id', 'binary_id'} 659s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 659s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 659s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 659s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 659s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 659s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 659s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 659s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 659s Source dataname set: {'id', 'key', 'detector_id'} 659s Target dataname set: {'detector_element_id', 'array_id', 'id', 'detector_element_key', 'scan_id', 'frame_id', 'binary_id'} 659s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 659s Adding _full_frame.id, found pre-existing names: [] 659s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 659s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 659s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 659s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id']} 659s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 659s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 659s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 659s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key']} 659s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_key'] 659s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 659s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 659s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id']} 659s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id'] 659s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 659s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 659s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.detector_element_id']} 659s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_element_key', '_full_frame.array_id'] 659s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 659s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 662s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.detector_element_id', '_full_frame.scan_id']} 662s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_element_key', '_full_frame.array_id'] 662s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 662s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 662s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.detector_element_id', '_full_frame.scan_id', '_full_frame.binary_id']} 662s Fixing item order for ['_full_frame.id'] 662s **Tried pullbacks, obtained for full_frame {'_full_frame.id': [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']], '_full_frame.detector_element_key': [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_full_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_full_frame.binary_id': ['1', '2', '3', '4', '5']} 662s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 662s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 662s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 662s CIF_CORE3.0.06 is a DDLm dictionary 662s Import mode All applied to following frames 664s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 664s TEMPL_ATTR1.4.08 is a DDLm dictionary 664s Import mode All applied to following frames 664s [] 664s Loopable cats:[] 664s Expansion list:{} 664s Expansion cat/obj values: {} 664s Keys for categories{} 664s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 664s COM_VAL1.4.05 is a DDLm dictionary 664s Import mode All applied to following frames 664s [] 664s Loopable cats:[] 664s Expansion list:{} 664s Expansion cat/obj values: {} 664s Keys for categories{} 664s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 664s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 664s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 664s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 664s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 664s Doing full dictionary initialisation 664s Target id: _exptl_crystal_face.hkl 664s Found explicit loop category alias: f for exptl_crystal_face 664s Target id: _space_group_symop.seitz_matrix 664s Target id: _geom_bond.distance 664s Found explicit loop category alias: b for geom_bond 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Target id: atom_type 664s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 664s typelist = list() 664s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_atom_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range1 = range(len(ciffile[__pycitems[0]])) 664s for __pi1 in __loop_range1: 664s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 664s if type not in typelist: 664s typelist = drel_runtime.aug_append(typelist,type) 664s 664s 664s 664s for type in copy(typelist): 664s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 664s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 664s 664s 664s 664s Target id: _atom_sites_fract_transform.vector 664s Found explicit loop category alias: t for atom_sites_fract_transform 664s Target id: _display_colour.rgb 664s Found explicit loop category alias: c for display_colour 664s Target id: _diffrn_reflns.limit_max 664s Found explicit loop category alias: t for diffrn_reflns 664s Target id: _geom_hbond.distance_da 664s Found explicit loop category alias: g for geom_hbond 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Target id: _reflns.limit_max 664s Found explicit loop category alias: t for reflns 664s Target id: _atom_site_aniso.matrix_b 664s Found explicit loop category alias: a for atom_site_aniso 664s Target id: _refln.intensity_calc 664s Target id: _refln.f_squared_meas_su 664s Target id: _atom_type.number_in_cell 664s Found explicit loop category alias: t for atom_type 664s Target id: _space_group_symop.rt 664s Target id: _space_group_symop.r 664s Target id: _cell.volume 664s Found explicit loop category alias: c for cell 664s Target id: _exptl_crystal.colour 664s Target id: _space_group.multiplicity 664s Target id: geom_torsion 664s Syntax error at position 1410, line 105470 token =, value = 664s Surrounding text: .atom_site_label_1 = m1.label 664s .atom_site_label_2 *= m2.label 664s .atom_site_label_3 = m3.label 664s 664s Syntax error in method for geom_torsion; leaving as is 664s ("", 'SyntaxError()') 664s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 664s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 664s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 664s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 664s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 664s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 664s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 664s tok = call_errorfunc(self.errorfunc, errtoken, self) 664s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 664s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 664s r = errorfunc(token) 664s ^^^^^^^^^^^^^^^^ 664s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 664s raise SyntaxError 664s None 664s Target id: geom_contact 664s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 664s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_model_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range1 = range(len(ciffile[__pycitems[0]])) 664s for __pi1 in __loop_range1: 664s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 664s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 664s 664s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_model_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range2 = range(len(ciffile[__pycitems[0]])) 664s for __pi2 in __loop_range2: 664s if ciffile["_model_site.symop"][__pi2]!='1_555': 664s continue 664s 664s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 664s 664s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 664s 664s label = ciffile["_model_site.label"][__pi2] 664s 664s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_space_group_symop.id'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range3 = range(len(ciffile[__pycitems[0]])) 664s for ns in __loop_range3: 664s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 664s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 664s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 664s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 664s tran = list( StarList([i,j,k])) 664s bxyz = drel_runtime.drel_add(axyz,tran) 664s 664s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 664s 664s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 664s 664s if dradc: 664s continue 664s 664s 664s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 664s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 664s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 664s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 664s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 664s 664s 664s 664s 664s 664s 664s 664s 664s 664s 664s 664s 664s Target id: _atom_site_aniso.type_symbol 664s Target id: _atom_site.type_symbol 664s Target id: _refine_diff.density_min 664s Target id: _atom_sites_cartn_transform.mat_13 664s Target id: _geom_hbond.angle_dha 664s Found explicit loop category alias: a for geom_hbond 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Target id: _atom_type_scat.cromer_mann_coeffs 664s Found explicit loop category alias: t for atom_type_scat 664s Target id: _model_site.radius_contact 664s Found explicit loop category alias: m for model_site 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_type 664s Target id: _atom_sites_cartn_transform.vector 664s Target id: _cell.reciprocal_angle_alpha 664s Found explicit loop category alias: c for cell 664s Target id: _cell.reciprocal_vector_b 664s Found explicit loop category alias: c for cell 664s Target id: _model_site.type_symbol 664s Target id: _refine_ls.f_calc_precision 664s Target id: _model_site.adp_eigen_system 664s Target id: _cell.reciprocal_orthogonal_matrix 664s Target id: _refine_diff.density_rms 664s Target id: _atom_sites_cartn_transform.mat_33 664s Target id: _atom_sites_cartn_transform.matrix 664s Target id: _cell.reciprocal_angle_gamma 664s Found explicit loop category alias: c for cell 664s Target id: _refln.f_squared_meas 664s Target id: _refln.b_meas 664s Target id: _reflns_shell.d_res_limits 664s Found explicit loop category alias: s for reflns_shell 664s Target id: _cell.vector_c 664s Target id: _space_group_symop.t 664s Target id: _atom_sites_fract_transform.matrix 664s Found explicit loop category alias: a for atom_sites_fract_transform 664s Target id: _refine_diff.density_max 664s Target id: _diffrn_orient_matrix.ubij 664s Found explicit loop category alias: o for diffrn_orient_matrix 664s Target id: _cell.metric_tensor 664s Found explicit loop category alias: c for cell 664s Target id: _diffrn_standard_refln.hkl 664s Found explicit loop category alias: d for diffrn_standard_refln 664s Target id: _atom_site.site_symmetry_multiplicity 664s Found explicit loop category alias: a for atom_site 664s Target id: _refln.hkl 664s Found explicit loop category alias: r for refln 664s Target id: _atom_sites_cartn_transform.mat_22 664s Target id: _refln.a_meas 664s Target id: _model_site.radius_bond 664s Found explicit loop category alias: m for model_site 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_type 664s Target id: _cell.orthogonal_matrix 664s Found explicit loop category alias: c for cell 664s Target id: _refln.sin_theta_over_lambda 664s Found explicit loop category alias: r for refln 664s Target id: _atom_type_scat.dispersion_real 664s Found explicit loop category alias: q for atom_type_scat 664s Target id: _cell.reciprocal_vector_a 664s Found explicit loop category alias: c for cell 664s Target id: geom_bond 664s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 664s dmin = ciffile['_geom.bond_distance_min'] 664s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_model_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range1 = range(len(ciffile[__pycitems[0]])) 664s for i in __loop_range1: 664s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 664s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_model_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range2 = range(len(ciffile[__pycitems[0]])) 664s for j in __loop_range2: 664s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 664s continue 664s 664s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 664s 664s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 664s continue 664s 664s 664s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 664s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 664s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 664s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 664s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 664s 664s 664s 664s 664s 664s 664s Target id: _refln.b_calc 664s Target id: _geom_hbond.distance_dh 664s Found explicit loop category alias: g for geom_hbond 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Target id: _atom_site.fract_xyz 664s Found explicit loop category alias: a for atom_site 664s Target id: _geom_hbond.distance_ha 664s Found explicit loop category alias: g for geom_hbond 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Target id: _refln.f_complex 664s Found explicit loop category alias: r for refln 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_type_scat 664s Target id: _cell.atomic_mass 664s Target id: _cell.convert_uiso_to_uij 664s Found explicit loop category alias: c for cell 664s Target id: _atom_type_scat.hi_ang_fox_coeffs 664s Found explicit loop category alias: t for atom_type_scat 664s Target id: _atom_sites_cartn_transform.mat_21 664s Target id: _refln.phase_calc 664s Target id: _atom_sites_cartn_transform.mat_12 664s Target id: _exptl_crystal.density_diffrn 664s Target id: _model_site.adp_matrix_beta 664s Found explicit loop category alias: m for model_site 664s Set sub_subject to atom_site 664s Set sub_subject to space_group_symop 664s Target id: _diffrn_reflns_transf_matrix.tij 664s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 664s Target id: geom_angle 664s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 664s dmin = ciffile['_geom.bond_distance_min'] 664s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_model_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range1 = range(len(ciffile[__pycitems[0]])) 664s for i in __loop_range1: 664s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 664s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_model_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range2 = range(len(ciffile[__pycitems[0]])) 664s for j in __loop_range2: 664s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 664s continue 664s 664s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 664s 664s d1 = numpy.linalg.norm( v1) 664s 664s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 664s continue 664s 664s 664s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 664s 664s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_model_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range3 = range(len(ciffile[__pycitems[0]])) 664s __loop_range3 = [a for a in __loop_range3 if a > j] 664s for k in __loop_range3: 664s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 664s continue 664s 664s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 664s 664s d2 = numpy.linalg.norm( v2) 664s 664s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 664s continue 664s 664s 664s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 664s 664s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 664s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 664s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 664s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 664s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 664s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 664s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 664s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 664s 664s 664s 664s 664s 664s 664s 664s 664s Target id: _atom_type_scat.dispersion 664s Found explicit loop category alias: s for atom_type_scat 664s Target id: _cell.reciprocal_length_a 664s Target id: _diffrn_reflns.limit_min 664s Found explicit loop category alias: t for diffrn_reflns 664s Target id: _geom_contact.distance 664s Found explicit loop category alias: c for geom_contact 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Target id: _geom_angle.value 664s Found explicit loop category alias: a for geom_angle 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Target id: _reflns.limit_min 664s Found explicit loop category alias: t for reflns 664s Target id: _diffrn_orient_refln.hkl 664s Found explicit loop category alias: a for diffrn_orient_refln 664s Target id: _model_site.fract_xyz 664s Found explicit loop category alias: m for model_site 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Target id: _refln.f_meas 664s Target id: _diffrn_refln.hkl 664s Found explicit loop category alias: a for diffrn_refln 664s Target id: _cell.vector_a 664s Target id: _refln.a_calc 664s Target id: _atom_site_aniso.matrix_u 664s Found explicit loop category alias: a for atom_site_aniso 664s Target id: _space_group.crystal_system 664s Target id: _cell.convert_uij_to_betaij 664s Found explicit loop category alias: c for cell 664s Target id: _refln.f_squared_calc 664s Target id: _atom_sites_cartn_transform.mat_31 664s Target id: _cell.reciprocal_vector_c 664s Found explicit loop category alias: c for cell 664s Target id: _refln.f_meas_su 664s Target id: _cell.vector_b 664s Target id: _atom_sites_cartn_transform.mat_23 664s Target id: _atom_site.tensor_beta 664s Found explicit loop category alias: a for atom_site 664s Target id: _atom_sites_cartn_transform.mat_32 664s Target id: _atom_type.radius_contact 664s Target id: _refln.f_calc 664s Target id: _cell.reciprocal_length_c 664s Target id: _atom_type_scat.dispersion_imag 664s Found explicit loop category alias: q for atom_type_scat 664s Target id: model_site 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_type 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_type 664s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 664s atomlist = list() 664s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_atom_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range1 = range(len(ciffile[__pycitems[0]])) 664s for __pi1 in __loop_range1: 664s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 664s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 664s 664s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 664s 664s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 664s 664s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 664s 664s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 664s 664s 664s molelist = list() 664s dmin = ciffile['_geom.bond_distance_min'] 664s m = 0 664s n = 0 664s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 664s if m1!=0: 664s continue 664s 664s m = drel_runtime.aug_add(m,1) 664s 664s n = drel_runtime.aug_add(n,1) 664s 664s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 664s 664s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 664s 664s while True: 664s connect = "no" 664s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 664s if m2!=m: 664s continue 664s 664s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 664s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 664s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_space_group_symop.id'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range2 = range(len(ciffile[__pycitems[0]])) 664s for ns in __loop_range2: 664s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 664s bxyz,tran = Closest( axyz,a2,ciffile) 664s 664s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 664s 664s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 664s 664s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 668s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 668s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 668s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 668s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 668s def SeitzFromJones (j,ciffile): 668s joneschrs = "123456xyz/,+- " 668s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 668s 668s axis = 0 668s 668s sign = 1 668s 668s inum = 0 668s 668s for i in range(0,numpy.subtract(len( j),1)+1,1): 668s c = j[i] 668s if c not in joneschrs: 668s print( 'illegal char in symmetry xyz') 668s 668s 668s if c==' ': 668s continue 668s 668s 668s if c==',': 668s axis = drel_runtime.aug_add(axis,1) 668s inum = 0 668s 668s sign = 1 668s 668s 668s elif c=='+': 668s sign = drel_runtime.drel_dot(+1,1) 668s 668s elif c=='-': 668s sign = drel_runtime.drel_dot(-1,1) 668s 668s elif c=='x': 668s s[axis,0] = sign 668s 668s elif c=='y': 668s s[axis,1] = sign 668s 668s elif c=='z': 668s s[axis,2] = sign 668s 668s else: 668s if inum==0: 668s m = int( c) 668s 668s if inum==1 and c!='/': 668s print( 'illegal num in symmetry xyz') 668s 668s 668s if inum==2: 668s n = int( c) 668s if n==5: 668s print( 'illegal translation in symmetry xyz') 668s 668s 668s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 668s 668s sign = 1 668s 668s 668s 668s inum = drel_runtime.aug_add(inum,1) 668s 668s 668s 668s 668s 668s SeitzFromJones = s 668s 668s 668s return SeitzFromJones 668s 668s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 668s def SymLat (s,ciffile): 668s if s[0]==' ': 668s v = StarList([5,5,5]) 668s 668s else: 668s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 668s 668s SymLat = numpy.subtract(v,5) 668s 668s 668s return SymLat 668s 668s Set sub_subject to space_group_symop 668s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 668s def SymEquiv (c,x,ciffile): 668s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 668s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 668s 668s 668s return SymEquiv 668s 668s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 668s def AtomType (s,ciffile): 668s m = len( s) 668s n = 1 668s 668s if m>1 and s[1] not in '0123456789': 668s n = 2 668s 668s 668s if m>2 and s[2] in '+-': 668s n = 3 668s 668s 668s if m>3 and s[3] in '+-': 668s n = 4 668s 668s 668s AtomType = s[0:n] 668s 668s 668s return AtomType 668s 668s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 668s def Symop (n,t,ciffile): 668s d = drel_runtime.drel_add(t,5) 668s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 668s 668s 668s return Symop 668s 668s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 668s def Closest (v,w,ciffile): 668s d = numpy.subtract(v,w) 668s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 668s 668s Closest = list( [drel_runtime.drel_add(v,t),t]) 668s 668s 668s return Closest 668s 668s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 668s def SymKey (s,ciffile): 668s if s=='.': 668s n = 1 668s 668s else: 668s n = int( s[0]) 668s 668s SymKey = n 668s 668s 668s return SymKey 668s 668s CIF_CORE3.0.06 is a DDLm dictionary 668s Import mode All applied to following frames 670s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 670s TEMPL_ATTR1.4.08 is a DDLm dictionary 670s Import mode All applied to following frames 670s [] 670s Loopable cats:[] 670s Expansion list:{} 670s Expansion cat/obj values: {} 670s Keys for categories{} 670s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 670s COM_VAL1.4.05 is a DDLm dictionary 670s Import mode All applied to following frames 670s [] 670s Loopable cats:[] 670s Expansion list:{} 670s Expansion cat/obj values: {} 670s Keys for categories{} 670s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 670s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 670s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 670s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 670s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 670s Doing full dictionary initialisation 670s Target id: _exptl_crystal_face.hkl 670s Found explicit loop category alias: f for exptl_crystal_face 670s Target id: _space_group_symop.seitz_matrix 670s Target id: _geom_bond.distance 670s Found explicit loop category alias: b for geom_bond 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_site 670s Target id: atom_type 670s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 670s typelist = list() 670s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 670s print('names in cat = %s' % repr(__pyallitems)) 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('names in cat -> %s' % repr(__pycitems)) 670s if len(__pycitems)==0: 670s __pydummy = ciffile['_atom_site.label'] 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('After category creation, names in cat ->' + repr(__pycitems)) 670s 670s __loop_range1 = range(len(ciffile[__pycitems[0]])) 670s for __pi1 in __loop_range1: 670s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 670s if type not in typelist: 670s typelist = drel_runtime.aug_append(typelist,type) 670s 670s 670s 670s for type in copy(typelist): 670s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 670s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 670s 670s 670s 670s Target id: _atom_sites_fract_transform.vector 670s Found explicit loop category alias: t for atom_sites_fract_transform 670s Target id: _display_colour.rgb 670s Found explicit loop category alias: c for display_colour 670s Target id: _diffrn_reflns.limit_max 670s Found explicit loop category alias: t for diffrn_reflns 670s Target id: _geom_hbond.distance_da 670s Found explicit loop category alias: g for geom_hbond 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_site 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_site 670s Target id: _reflns.limit_max 670s Found explicit loop category alias: t for reflns 670s Target id: _atom_site_aniso.matrix_b 670s Found explicit loop category alias: a for atom_site_aniso 670s Target id: _refln.intensity_calc 670s Target id: _refln.f_squared_meas_su 670s Target id: _atom_type.number_in_cell 670s Found explicit loop category alias: t for atom_type 670s Target id: _space_group_symop.rt 670s Target id: _space_group_symop.r 670s Target id: _cell.volume 670s Found explicit loop category alias: c for cell 670s Target id: _exptl_crystal.colour 670s Target id: _space_group.multiplicity 670s Target id: geom_torsion 670s Syntax error at position 1410, line 111524 token =, value = 670s Surrounding text: .atom_site_label_1 = m1.label 670s .atom_site_label_2 *= m2.label 670s .atom_site_label_3 = m3.label 670s 670s Syntax error in method for geom_torsion; leaving as is 670s ("", 'SyntaxError()') 670s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 670s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 670s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 670s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 670s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 670s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 670s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 670s tok = call_errorfunc(self.errorfunc, errtoken, self) 670s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 670s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 670s r = errorfunc(token) 670s ^^^^^^^^^^^^^^^^ 670s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 670s raise SyntaxError 670s None 670s Target id: geom_contact 670s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 670s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 670s print('names in cat = %s' % repr(__pyallitems)) 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('names in cat -> %s' % repr(__pycitems)) 670s if len(__pycitems)==0: 670s __pydummy = ciffile['_model_site.label'] 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('After category creation, names in cat ->' + repr(__pycitems)) 670s 670s __loop_range1 = range(len(ciffile[__pycitems[0]])) 670s for __pi1 in __loop_range1: 670s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 670s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 670s 670s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 670s print('names in cat = %s' % repr(__pyallitems)) 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('names in cat -> %s' % repr(__pycitems)) 670s if len(__pycitems)==0: 670s __pydummy = ciffile['_model_site.label'] 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('After category creation, names in cat ->' + repr(__pycitems)) 670s 670s __loop_range2 = range(len(ciffile[__pycitems[0]])) 670s for __pi2 in __loop_range2: 670s if ciffile["_model_site.symop"][__pi2]!='1_555': 670s continue 670s 670s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 670s 670s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 670s 670s label = ciffile["_model_site.label"][__pi2] 670s 670s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 670s print('names in cat = %s' % repr(__pyallitems)) 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('names in cat -> %s' % repr(__pycitems)) 670s if len(__pycitems)==0: 670s __pydummy = ciffile['_space_group_symop.id'] 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('After category creation, names in cat ->' + repr(__pycitems)) 670s 670s __loop_range3 = range(len(ciffile[__pycitems[0]])) 670s for ns in __loop_range3: 670s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 670s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 670s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 670s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 670s tran = list( StarList([i,j,k])) 670s bxyz = drel_runtime.drel_add(axyz,tran) 670s 670s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 670s 670s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 670s 670s if dradc: 670s continue 670s 670s 670s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 670s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 670s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 670s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 670s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 670s 670s 670s 670s 670s 670s 670s 670s 670s 670s 670s 670s 670s Target id: _atom_site_aniso.type_symbol 670s Target id: _atom_site.type_symbol 670s Target id: _refine_diff.density_min 670s Target id: _atom_sites_cartn_transform.mat_13 670s Target id: _geom_hbond.angle_dha 670s Found explicit loop category alias: a for geom_hbond 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_site 670s Target id: _atom_type_scat.cromer_mann_coeffs 670s Found explicit loop category alias: t for atom_type_scat 670s Target id: _model_site.radius_contact 670s Found explicit loop category alias: m for model_site 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_type 670s Target id: _atom_sites_cartn_transform.vector 670s Target id: _cell.reciprocal_angle_alpha 670s Found explicit loop category alias: c for cell 670s Target id: _cell.reciprocal_vector_b 670s Found explicit loop category alias: c for cell 670s Target id: _model_site.type_symbol 670s Target id: _refine_ls.f_calc_precision 670s Target id: _model_site.adp_eigen_system 670s Target id: _cell.reciprocal_orthogonal_matrix 670s Target id: _refine_diff.density_rms 670s Target id: _atom_sites_cartn_transform.mat_33 670s Target id: _atom_sites_cartn_transform.matrix 670s Target id: _cell.reciprocal_angle_gamma 670s Found explicit loop category alias: c for cell 670s Target id: _refln.f_squared_meas 670s Target id: _refln.b_meas 670s Target id: _reflns_shell.d_res_limits 670s Found explicit loop category alias: s for reflns_shell 670s Target id: _cell.vector_c 670s Target id: _space_group_symop.t 670s Target id: _atom_sites_fract_transform.matrix 670s Found explicit loop category alias: a for atom_sites_fract_transform 670s Target id: _refine_diff.density_max 670s Target id: _diffrn_orient_matrix.ubij 670s Found explicit loop category alias: o for diffrn_orient_matrix 670s Target id: _cell.metric_tensor 670s Found explicit loop category alias: c for cell 670s Target id: _diffrn_standard_refln.hkl 670s Found explicit loop category alias: d for diffrn_standard_refln 670s Target id: _atom_site.site_symmetry_multiplicity 670s Found explicit loop category alias: a for atom_site 670s Target id: _refln.hkl 670s Found explicit loop category alias: r for refln 670s Target id: _atom_sites_cartn_transform.mat_22 670s Target id: _refln.a_meas 670s Target id: _model_site.radius_bond 670s Found explicit loop category alias: m for model_site 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_type 670s Target id: _cell.orthogonal_matrix 670s Found explicit loop category alias: c for cell 670s Target id: _refln.sin_theta_over_lambda 670s Found explicit loop category alias: r for refln 670s Target id: _atom_type_scat.dispersion_real 670s Found explicit loop category alias: q for atom_type_scat 670s Target id: _cell.reciprocal_vector_a 670s Found explicit loop category alias: c for cell 670s Target id: geom_bond 670s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 670s dmin = ciffile['_geom.bond_distance_min'] 670s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 670s print('names in cat = %s' % repr(__pyallitems)) 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('names in cat -> %s' % repr(__pycitems)) 670s if len(__pycitems)==0: 670s __pydummy = ciffile['_model_site.label'] 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('After category creation, names in cat ->' + repr(__pycitems)) 670s 670s __loop_range1 = range(len(ciffile[__pycitems[0]])) 670s for i in __loop_range1: 670s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 670s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 670s print('names in cat = %s' % repr(__pyallitems)) 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('names in cat -> %s' % repr(__pycitems)) 670s if len(__pycitems)==0: 670s __pydummy = ciffile['_model_site.label'] 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('After category creation, names in cat ->' + repr(__pycitems)) 670s 670s __loop_range2 = range(len(ciffile[__pycitems[0]])) 670s for j in __loop_range2: 670s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 670s continue 670s 670s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 670s 670s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 670s continue 670s 670s 670s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 670s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 670s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 670s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 670s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 670s 670s 670s 670s 670s 670s 670s Target id: _refln.b_calc 670s Target id: _geom_hbond.distance_dh 670s Found explicit loop category alias: g for geom_hbond 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_site 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_site 670s Target id: _atom_site.fract_xyz 670s Found explicit loop category alias: a for atom_site 670s Target id: _geom_hbond.distance_ha 670s Found explicit loop category alias: g for geom_hbond 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_site 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_site 670s Target id: _refln.f_complex 670s Found explicit loop category alias: r for refln 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_type_scat 670s Target id: _cell.atomic_mass 670s Target id: _cell.convert_uiso_to_uij 670s Found explicit loop category alias: c for cell 670s Target id: _atom_type_scat.hi_ang_fox_coeffs 670s Found explicit loop category alias: t for atom_type_scat 670s Target id: _atom_sites_cartn_transform.mat_21 670s Target id: _refln.phase_calc 670s Target id: _atom_sites_cartn_transform.mat_12 670s Target id: _exptl_crystal.density_diffrn 670s Target id: _model_site.adp_matrix_beta 670s Found explicit loop category alias: m for model_site 670s Set sub_subject to atom_site 670s Set sub_subject to space_group_symop 670s Target id: _diffrn_reflns_transf_matrix.tij 670s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 670s Target id: geom_angle 670s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 670s dmin = ciffile['_geom.bond_distance_min'] 670s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 670s print('names in cat = %s' % repr(__pyallitems)) 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('names in cat -> %s' % repr(__pycitems)) 670s if len(__pycitems)==0: 670s __pydummy = ciffile['_model_site.label'] 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('After category creation, names in cat ->' + repr(__pycitems)) 670s 670s __loop_range1 = range(len(ciffile[__pycitems[0]])) 670s for i in __loop_range1: 670s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 670s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 670s print('names in cat = %s' % repr(__pyallitems)) 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('names in cat -> %s' % repr(__pycitems)) 670s if len(__pycitems)==0: 670s __pydummy = ciffile['_model_site.label'] 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('After category creation, names in cat ->' + repr(__pycitems)) 670s 670s __loop_range2 = range(len(ciffile[__pycitems[0]])) 670s for j in __loop_range2: 670s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 670s continue 670s 670s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 670s 670s d1 = numpy.linalg.norm( v1) 670s 670s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 670s continue 670s 670s 670s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 670s 670s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 670s print('names in cat = %s' % repr(__pyallitems)) 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('names in cat -> %s' % repr(__pycitems)) 670s if len(__pycitems)==0: 670s __pydummy = ciffile['_model_site.label'] 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('After category creation, names in cat ->' + repr(__pycitems)) 670s 670s __loop_range3 = range(len(ciffile[__pycitems[0]])) 670s __loop_range3 = [a for a in __loop_range3 if a > j] 670s for k in __loop_range3: 670s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 670s continue 670s 670s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 670s 670s d2 = numpy.linalg.norm( v2) 670s 670s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 670s continue 670s 670s 670s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 670s 670s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 670s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 670s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 670s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 670s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 670s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 670s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 670s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 670s 670s 670s 670s 670s 670s 670s 670s 670s Target id: _atom_type_scat.dispersion 670s Found explicit loop category alias: s for atom_type_scat 670s Target id: _cell.reciprocal_length_a 670s Target id: _diffrn_reflns.limit_min 670s Found explicit loop category alias: t for diffrn_reflns 670s Target id: _geom_contact.distance 670s Found explicit loop category alias: c for geom_contact 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_site 670s Target id: _geom_angle.value 670s Found explicit loop category alias: a for geom_angle 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_site 670s Target id: _reflns.limit_min 670s Found explicit loop category alias: t for reflns 670s Target id: _diffrn_orient_refln.hkl 670s Found explicit loop category alias: a for diffrn_orient_refln 670s Target id: _model_site.fract_xyz 670s Found explicit loop category alias: m for model_site 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_site 670s Target id: _refln.f_meas 670s Target id: _diffrn_refln.hkl 670s Found explicit loop category alias: a for diffrn_refln 670s Target id: _cell.vector_a 670s Target id: _refln.a_calc 670s Target id: _atom_site_aniso.matrix_u 670s Found explicit loop category alias: a for atom_site_aniso 670s Target id: _space_group.crystal_system 670s Target id: _cell.convert_uij_to_betaij 670s Found explicit loop category alias: c for cell 670s Target id: _refln.f_squared_calc 670s Target id: _atom_sites_cartn_transform.mat_31 670s Target id: _cell.reciprocal_vector_c 670s Found explicit loop category alias: c for cell 670s Target id: _refln.f_meas_su 670s Target id: _cell.vector_b 670s Target id: _atom_sites_cartn_transform.mat_23 670s Target id: _atom_site.tensor_beta 670s Found explicit loop category alias: a for atom_site 670s Target id: _atom_sites_cartn_transform.mat_32 670s Target id: _atom_type.radius_contact 670s Target id: _refln.f_calc 670s Target id: _cell.reciprocal_length_c 670s Target id: _atom_type_scat.dispersion_imag 670s Found explicit loop category alias: q for atom_type_scat 670s Target id: model_site 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_type 670s Found category used as item tag: subscribing 670s Set sub_subject to atom_type 670s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 670s atomlist = list() 670s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 670s print('names in cat = %s' % repr(__pyallitems)) 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('names in cat -> %s' % repr(__pycitems)) 670s if len(__pycitems)==0: 670s __pydummy = ciffile['_atom_site.label'] 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('After category creation, names in cat ->' + repr(__pycitems)) 670s 670s __loop_range1 = range(len(ciffile[__pycitems[0]])) 670s for __pi1 in __loop_range1: 670s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 670s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 670s 670s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 670s 670s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 670s 670s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 670s 670s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 670s 670s 670s molelist = list() 670s dmin = ciffile['_geom.bond_distance_min'] 670s m = 0 670s n = 0 670s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 670s if m1!=0: 670s continue 670s 670s m = drel_runtime.aug_add(m,1) 670s 670s n = drel_runtime.aug_add(n,1) 670s 670s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 670s 670s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 670s 670s while True: 670s connect = "no" 670s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 670s if m2!=m: 670s continue 670s 670s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 670s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 670s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 670s print('names in cat = %s' % repr(__pyallitems)) 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('names in cat -> %s' % repr(__pycitems)) 670s if len(__pycitems)==0: 670s __pydummy = ciffile['_space_group_symop.id'] 670s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 670s print('After category creation, names in cat ->' + repr(__pycitems)) 670s 670s __loop_range2 = range(len(ciffile[__pycitems[0]])) 670s for ns in __loop_range2: 670s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 670s bxyz,tran = Closest( axyz,a2,ciffile) 670s 670s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 670s 670s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 670s 670s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 674s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 674s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 674s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 674s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 674s def SeitzFromJones (j,ciffile): 674s joneschrs = "123456xyz/,+- " 674s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 674s 674s axis = 0 674s 674s sign = 1 674s 674s inum = 0 674s 674s for i in range(0,numpy.subtract(len( j),1)+1,1): 674s c = j[i] 674s if c not in joneschrs: 674s print( 'illegal char in symmetry xyz') 674s 674s 674s if c==' ': 674s continue 674s 674s 674s if c==',': 674s axis = drel_runtime.aug_add(axis,1) 674s inum = 0 674s 674s sign = 1 674s 674s 674s elif c=='+': 674s sign = drel_runtime.drel_dot(+1,1) 674s 674s elif c=='-': 674s sign = drel_runtime.drel_dot(-1,1) 674s 674s elif c=='x': 674s s[axis,0] = sign 674s 674s elif c=='y': 674s s[axis,1] = sign 674s 674s elif c=='z': 674s s[axis,2] = sign 674s 674s else: 674s if inum==0: 674s m = int( c) 674s 674s if inum==1 and c!='/': 674s print( 'illegal num in symmetry xyz') 674s 674s 674s if inum==2: 674s n = int( c) 674s if n==5: 674s print( 'illegal translation in symmetry xyz') 674s 674s 674s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 674s 674s sign = 1 674s 674s 674s 674s inum = drel_runtime.aug_add(inum,1) 674s 674s 674s 674s 674s 674s SeitzFromJones = s 674s 674s 674s return SeitzFromJones 674s 674s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 674s def SymLat (s,ciffile): 674s if s[0]==' ': 674s v = StarList([5,5,5]) 674s 674s else: 674s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 674s 674s SymLat = numpy.subtract(v,5) 674s 674s 674s return SymLat 674s 674s Set sub_subject to space_group_symop 674s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 674s def SymEquiv (c,x,ciffile): 674s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 674s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 674s 674s 674s return SymEquiv 674s 674s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 674s def AtomType (s,ciffile): 674s m = len( s) 674s n = 1 674s 674s if m>1 and s[1] not in '0123456789': 674s n = 2 674s 674s 674s if m>2 and s[2] in '+-': 674s n = 3 674s 674s 674s if m>3 and s[3] in '+-': 674s n = 4 674s 674s 674s AtomType = s[0:n] 674s 674s 674s return AtomType 674s 674s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 674s def Symop (n,t,ciffile): 674s d = drel_runtime.drel_add(t,5) 674s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 674s 674s 674s return Symop 674s 674s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 674s def Closest (v,w,ciffile): 674s d = numpy.subtract(v,w) 674s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 674s 674s Closest = list( [drel_runtime.drel_add(v,t),t]) 674s 674s 674s return Closest 674s 674s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 674s def SymKey (s,ciffile): 674s if s=='.': 674s n = 1 674s 674s else: 674s n = int( s[0]) 674s 674s SymKey = n 674s 674s 674s return SymKey 674s 674s CIF_CORE3.0.06 is a DDLm dictionary 674s Import mode All applied to following frames 676s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 676s TEMPL_ATTR1.4.08 is a DDLm dictionary 676s Import mode All applied to following frames 676s [] 676s Loopable cats:[] 676s Expansion list:{} 676s Expansion cat/obj values: {} 676s Keys for categories{} 676s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 676s COM_VAL1.4.05 is a DDLm dictionary 676s Import mode All applied to following frames 676s [] 676s Loopable cats:[] 676s Expansion list:{} 676s Expansion cat/obj values: {} 676s Keys for categories{} 676s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 676s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 676s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 676s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 676s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 676s Doing full dictionary initialisation 676s Target id: _exptl_crystal_face.hkl 676s Found explicit loop category alias: f for exptl_crystal_face 676s Target id: _space_group_symop.seitz_matrix 676s Target id: _geom_bond.distance 676s Found explicit loop category alias: b for geom_bond 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_site 676s Target id: atom_type 676s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 676s typelist = list() 676s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_atom_site.label'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range1 = range(len(ciffile[__pycitems[0]])) 676s for __pi1 in __loop_range1: 676s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 676s if type not in typelist: 676s typelist = drel_runtime.aug_append(typelist,type) 676s 676s 676s 676s for type in copy(typelist): 676s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 676s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 676s 676s 676s 676s Target id: _atom_sites_fract_transform.vector 676s Found explicit loop category alias: t for atom_sites_fract_transform 676s Target id: _display_colour.rgb 676s Found explicit loop category alias: c for display_colour 676s Target id: _diffrn_reflns.limit_max 676s Found explicit loop category alias: t for diffrn_reflns 676s Target id: _geom_hbond.distance_da 676s Found explicit loop category alias: g for geom_hbond 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_site 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_site 676s Target id: _reflns.limit_max 676s Found explicit loop category alias: t for reflns 676s Target id: _atom_site_aniso.matrix_b 676s Found explicit loop category alias: a for atom_site_aniso 676s Target id: _refln.intensity_calc 676s Target id: _refln.f_squared_meas_su 676s Target id: _atom_type.number_in_cell 676s Found explicit loop category alias: t for atom_type 676s Target id: _space_group_symop.rt 676s Target id: _space_group_symop.r 676s Target id: _cell.volume 676s Found explicit loop category alias: c for cell 676s Target id: _exptl_crystal.colour 676s Target id: _space_group.multiplicity 676s Target id: geom_torsion 676s Syntax error at position 1410, line 117578 token =, value = 676s Surrounding text: .atom_site_label_1 = m1.label 676s .atom_site_label_2 *= m2.label 676s .atom_site_label_3 = m3.label 676s 676s Syntax error in method for geom_torsion; leaving as is 676s ("", 'SyntaxError()') 676s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 676s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 676s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 676s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 676s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 676s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 676s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 676s tok = call_errorfunc(self.errorfunc, errtoken, self) 676s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 676s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 676s r = errorfunc(token) 676s ^^^^^^^^^^^^^^^^ 676s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 676s raise SyntaxError 676s None 676s Target id: geom_contact 676s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 676s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_model_site.label'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range1 = range(len(ciffile[__pycitems[0]])) 676s for __pi1 in __loop_range1: 676s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 676s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 676s 676s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_model_site.label'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range2 = range(len(ciffile[__pycitems[0]])) 676s for __pi2 in __loop_range2: 676s if ciffile["_model_site.symop"][__pi2]!='1_555': 676s continue 676s 676s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 676s 676s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 676s 676s label = ciffile["_model_site.label"][__pi2] 676s 676s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_space_group_symop.id'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range3 = range(len(ciffile[__pycitems[0]])) 676s for ns in __loop_range3: 676s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 676s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 676s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 676s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 676s tran = list( StarList([i,j,k])) 676s bxyz = drel_runtime.drel_add(axyz,tran) 676s 676s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 676s 676s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 676s 676s if dradc: 676s continue 676s 676s 676s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 676s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 676s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 676s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 676s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 676s 676s 676s 676s 676s 676s 676s 676s 676s 676s 676s 676s 676s Target id: _atom_site_aniso.type_symbol 676s Target id: _atom_site.type_symbol 676s Target id: _refine_diff.density_min 676s Target id: _atom_sites_cartn_transform.mat_13 676s Target id: _geom_hbond.angle_dha 676s Found explicit loop category alias: a for geom_hbond 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_site 676s Target id: _atom_type_scat.cromer_mann_coeffs 676s Found explicit loop category alias: t for atom_type_scat 676s Target id: _model_site.radius_contact 676s Found explicit loop category alias: m for model_site 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_type 676s Target id: _atom_sites_cartn_transform.vector 676s Target id: _cell.reciprocal_angle_alpha 676s Found explicit loop category alias: c for cell 676s Target id: _cell.reciprocal_vector_b 676s Found explicit loop category alias: c for cell 676s Target id: _model_site.type_symbol 676s Target id: _refine_ls.f_calc_precision 676s Target id: _model_site.adp_eigen_system 676s Target id: _cell.reciprocal_orthogonal_matrix 676s Target id: _refine_diff.density_rms 676s Target id: _atom_sites_cartn_transform.mat_33 676s Target id: _atom_sites_cartn_transform.matrix 676s Target id: _cell.reciprocal_angle_gamma 676s Found explicit loop category alias: c for cell 676s Target id: _refln.f_squared_meas 676s Target id: _refln.b_meas 676s Target id: _reflns_shell.d_res_limits 676s Found explicit loop category alias: s for reflns_shell 676s Target id: _cell.vector_c 676s Target id: _space_group_symop.t 676s Target id: _atom_sites_fract_transform.matrix 676s Found explicit loop category alias: a for atom_sites_fract_transform 676s Target id: _refine_diff.density_max 676s Target id: _diffrn_orient_matrix.ubij 676s Found explicit loop category alias: o for diffrn_orient_matrix 676s Target id: _cell.metric_tensor 676s Found explicit loop category alias: c for cell 676s Target id: _diffrn_standard_refln.hkl 676s Found explicit loop category alias: d for diffrn_standard_refln 676s Target id: _atom_site.site_symmetry_multiplicity 676s Found explicit loop category alias: a for atom_site 676s Target id: _refln.hkl 676s Found explicit loop category alias: r for refln 676s Target id: _atom_sites_cartn_transform.mat_22 676s Target id: _refln.a_meas 676s Target id: _model_site.radius_bond 676s Found explicit loop category alias: m for model_site 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_type 676s Target id: _cell.orthogonal_matrix 676s Found explicit loop category alias: c for cell 676s Target id: _refln.sin_theta_over_lambda 676s Found explicit loop category alias: r for refln 676s Target id: _atom_type_scat.dispersion_real 676s Found explicit loop category alias: q for atom_type_scat 676s Target id: _cell.reciprocal_vector_a 676s Found explicit loop category alias: c for cell 676s Target id: geom_bond 676s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 676s dmin = ciffile['_geom.bond_distance_min'] 676s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_model_site.label'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range1 = range(len(ciffile[__pycitems[0]])) 676s for i in __loop_range1: 676s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 676s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_model_site.label'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range2 = range(len(ciffile[__pycitems[0]])) 676s for j in __loop_range2: 676s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 676s continue 676s 676s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 676s 676s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 676s continue 676s 676s 676s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 676s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 676s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 676s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 676s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 676s 676s 676s 676s 676s 676s 676s Target id: _refln.b_calc 676s Target id: _geom_hbond.distance_dh 676s Found explicit loop category alias: g for geom_hbond 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_site 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_site 676s Target id: _atom_site.fract_xyz 676s Found explicit loop category alias: a for atom_site 676s Target id: _geom_hbond.distance_ha 676s Found explicit loop category alias: g for geom_hbond 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_site 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_site 676s Target id: _refln.f_complex 676s Found explicit loop category alias: r for refln 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_type_scat 676s Target id: _cell.atomic_mass 676s Target id: _cell.convert_uiso_to_uij 676s Found explicit loop category alias: c for cell 676s Target id: _atom_type_scat.hi_ang_fox_coeffs 676s Found explicit loop category alias: t for atom_type_scat 676s Target id: _atom_sites_cartn_transform.mat_21 676s Target id: _refln.phase_calc 676s Target id: _atom_sites_cartn_transform.mat_12 676s Target id: _exptl_crystal.density_diffrn 676s Target id: _model_site.adp_matrix_beta 676s Found explicit loop category alias: m for model_site 676s Set sub_subject to atom_site 676s Set sub_subject to space_group_symop 676s Target id: _diffrn_reflns_transf_matrix.tij 676s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 676s Target id: geom_angle 676s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 676s dmin = ciffile['_geom.bond_distance_min'] 676s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_model_site.label'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range1 = range(len(ciffile[__pycitems[0]])) 676s for i in __loop_range1: 676s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 676s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_model_site.label'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range2 = range(len(ciffile[__pycitems[0]])) 676s for j in __loop_range2: 676s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 676s continue 676s 676s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 676s 676s d1 = numpy.linalg.norm( v1) 676s 676s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 676s continue 676s 676s 676s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 676s 676s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_model_site.label'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range3 = range(len(ciffile[__pycitems[0]])) 676s __loop_range3 = [a for a in __loop_range3 if a > j] 676s for k in __loop_range3: 676s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 676s continue 676s 676s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 676s 676s d2 = numpy.linalg.norm( v2) 676s 676s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 676s continue 676s 676s 676s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 676s 676s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 676s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 676s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 676s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 676s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 676s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 676s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 676s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 676s 676s 676s 676s 676s 676s 676s 676s 676s Target id: _atom_type_scat.dispersion 676s Found explicit loop category alias: s for atom_type_scat 676s Target id: _cell.reciprocal_length_a 676s Target id: _diffrn_reflns.limit_min 676s Found explicit loop category alias: t for diffrn_reflns 676s Target id: _geom_contact.distance 676s Found explicit loop category alias: c for geom_contact 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_site 676s Target id: _geom_angle.value 676s Found explicit loop category alias: a for geom_angle 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_site 676s Target id: _reflns.limit_min 676s Found explicit loop category alias: t for reflns 676s Target id: _diffrn_orient_refln.hkl 676s Found explicit loop category alias: a for diffrn_orient_refln 676s Target id: _model_site.fract_xyz 676s Found explicit loop category alias: m for model_site 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_site 676s Target id: _refln.f_meas 676s Target id: _diffrn_refln.hkl 676s Found explicit loop category alias: a for diffrn_refln 676s Target id: _cell.vector_a 676s Target id: _refln.a_calc 676s Target id: _atom_site_aniso.matrix_u 676s Found explicit loop category alias: a for atom_site_aniso 676s Target id: _space_group.crystal_system 676s Target id: _cell.convert_uij_to_betaij 676s Found explicit loop category alias: c for cell 676s Target id: _refln.f_squared_calc 676s Target id: _atom_sites_cartn_transform.mat_31 676s Target id: _cell.reciprocal_vector_c 676s Found explicit loop category alias: c for cell 676s Target id: _refln.f_meas_su 676s Target id: _cell.vector_b 676s Target id: _atom_sites_cartn_transform.mat_23 676s Target id: _atom_site.tensor_beta 676s Found explicit loop category alias: a for atom_site 676s Target id: _atom_sites_cartn_transform.mat_32 676s Target id: _atom_type.radius_contact 676s Target id: _refln.f_calc 676s Target id: _cell.reciprocal_length_c 676s Target id: _atom_type_scat.dispersion_imag 676s Found explicit loop category alias: q for atom_type_scat 676s Target id: model_site 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_type 676s Found category used as item tag: subscribing 676s Set sub_subject to atom_type 676s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 676s atomlist = list() 676s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_atom_site.label'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range1 = range(len(ciffile[__pycitems[0]])) 676s for __pi1 in __loop_range1: 676s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 676s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 676s 676s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 676s 676s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 677s 677s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 677s 677s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 677s 677s 677s molelist = list() 677s dmin = ciffile['_geom.bond_distance_min'] 677s m = 0 677s n = 0 677s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 677s if m1!=0: 677s continue 677s 677s m = drel_runtime.aug_add(m,1) 677s 677s n = drel_runtime.aug_add(n,1) 677s 677s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 677s 677s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 677s 677s while True: 677s connect = "no" 677s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 677s if m2!=m: 677s continue 677s 677s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 677s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 677s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 677s print('names in cat = %s' % repr(__pyallitems)) 677s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 677s print('names in cat -> %s' % repr(__pycitems)) 677s if len(__pycitems)==0: 677s __pydummy = ciffile['_space_group_symop.id'] 677s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 677s print('After category creation, names in cat ->' + repr(__pycitems)) 677s 677s __loop_range2 = range(len(ciffile[__pycitems[0]])) 677s for ns in __loop_range2: 677s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 677s bxyz,tran = Closest( axyz,a2,ciffile) 677s 677s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 677s 677s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 677s 677s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 677s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 677s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 677s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 677s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 677s def SeitzFromJones (j,ciffile): 677s joneschrs = "123456xyz/,+- " 677s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 677s 677s axis = 0 677s 677s sign = 1 677s 677s inum = 0 677s 677s for i in range(0,numpy.subtract(len( j),1)+1,1): 677s c = j[i] 677s if c not in joneschrs: 677s print( 'illegal char in symmetry xyz') 677s 677s 677s if c==' ': 677s continue 677s 677s 677s if c==',': 677s axis = drel_runtime.aug_add(axis,1) 677s inum = 0 677s 677s sign = 1 677s 677s 677s elif c=='+': 677s sign = drel_runtime.drel_dot(+1,1) 677s 677s elif c=='-': 677s sign = drel_runtime.drel_dot(-1,1) 677s 677s elif c=='x': 677s s[axis,0] = sign 677s 677s elif c=='y': 677s s[axis,1] = sign 677s 677s elif c=='z': 677s s[axis,2] = sign 677s 677s else: 677s if inum==0: 677s m = int( c) 677s 677s if inum==1 and c!='/': 677s print( 'illegal num in symmetry xyz') 677s 677s 677s if inum==2: 677s n = int( c) 677s if n==5: 677s print( 'illegal translation in symmetry xyz') 677s 677s 677s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 677s 677s sign = 1 677s 677s 677s 677s inum = drel_runtime.aug_add(inum,1) 677s 677s 677s 677s 677s 677s SeitzFromJones = s 677s 677s 677s return SeitzFromJones 677s 677s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 677s def SymLat (s,ciffile): 677s if s[0]==' ': 677s v = StarList([5,5,5]) 677s 677s else: 677s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 677s 677s SymLat = numpy.subtract(v,5) 677s 677s 677s return SymLat 677s 677s Set sub_subject to space_group_symop 677s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 677s def SymEquiv (c,x,ciffile): 677s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 677s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 677s 677s 677s return SymEquiv 677s 677s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 677s def AtomType (s,ciffile): 677s m = len( s) 677s n = 1 677s 677s if m>1 and s[1] not in '0123456789': 677s n = 2 677s 677s 677s if m>2 and s[2] in '+-': 677s n = 3 677s 677s 677s if m>3 and s[3] in '+-': 677s n = 4 677s 677s 677s AtomType = s[0:n] 677s 677s 677s return AtomType 677s 677s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 677s def Symop (n,t,ciffile): 677s d = drel_runtime.drel_add(t,5) 677s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 677s 677s 677s return Symop 677s 677s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 677s def Closest (v,w,ciffile): 677s d = numpy.subtract(v,w) 677s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 677s 677s Closest = list( [drel_runtime.drel_add(v,t),t]) 677s 677s 677s return Closest 677s 677s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 677s def SymKey (s,ciffile): 677s if s=='.': 677s n = 1 677s 677s else: 677s n = int( s[0]) 677s 677s SymKey = n 677s 677s 677s return SymKey 677s 677s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 677s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 677s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 677s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 677s Keyed packet: ['O', '0', '15.999', '12'] 677s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 677s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 677s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 677s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 677s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 677s All recursive calls will set allow_defaults to False 677s Recursion watch: call stack: ['_atom_type.radius_bond'] 677s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 682s ._atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 682s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 682s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.atomic_mass'] 682s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 682s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 682s Turning [0.74, 0.77, 0.37] into string 682s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} 682s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 682s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 682s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 682s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 682s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 682s Turning [0.74, 0.77, 0.37] into string 682s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 682s CIF_CORE3.0.06 is a DDLm dictionary 682s Import mode All applied to following frames 682s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 682s TEMPL_ATTR1.4.08 is a DDLm dictionary 682s Import mode All applied to following frames 682s [] 682s Loopable cats:[] 682s Expansion list:{} 682s Expansion cat/obj values: {} 682s Keys for categories{} 682s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 682s COM_VAL1.4.05 is a DDLm dictionary 682s Import mode All applied to following frames 682s [] 682s Loopable cats:[] 682s Expansion list:{} 682s Expansion cat/obj values: {} 682s Keys for categories{} 682s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 682s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 682s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 683s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 683s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 683s Doing full dictionary initialisation 683s Target id: _exptl_crystal_face.hkl 683s Found explicit loop category alias: f for exptl_crystal_face 683s Target id: _space_group_symop.seitz_matrix 683s Target id: _geom_bond.distance 683s Found explicit loop category alias: b for geom_bond 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Target id: atom_type 683s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 683s typelist = list() 683s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_atom_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range1 = range(len(ciffile[__pycitems[0]])) 683s for __pi1 in __loop_range1: 683s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 683s if type not in typelist: 683s typelist = drel_runtime.aug_append(typelist,type) 683s 683s 683s 683s for type in copy(typelist): 683s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 683s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 683s 683s 683s 683s Target id: _atom_sites_fract_transform.vector 683s Found explicit loop category alias: t for atom_sites_fract_transform 683s Target id: _display_colour.rgb 683s Found explicit loop category alias: c for display_colour 683s Target id: _diffrn_reflns.limit_max 683s Found explicit loop category alias: t for diffrn_reflns 683s Target id: _geom_hbond.distance_da 683s Found explicit loop category alias: g for geom_hbond 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Target id: _reflns.limit_max 683s Found explicit loop category alias: t for reflns 683s Target id: _atom_site_aniso.matrix_b 683s Found explicit loop category alias: a for atom_site_aniso 683s Target id: _refln.intensity_calc 683s Target id: _refln.f_squared_meas_su 683s Target id: _atom_type.number_in_cell 683s Found explicit loop category alias: t for atom_type 683s Target id: _space_group_symop.rt 683s Target id: _space_group_symop.r 683s Target id: _cell.volume 683s Found explicit loop category alias: c for cell 683s Target id: _exptl_crystal.colour 683s Target id: _space_group.multiplicity 683s Target id: geom_torsion 683s Syntax error at position 1410, line 123632 token =, value = 683s Surrounding text: .atom_site_label_1 = m1.label 683s .atom_site_label_2 *= m2.label 683s .atom_site_label_3 = m3.label 683s 683s Syntax error in method for geom_torsion; leaving as is 683s ("", 'SyntaxError()') 683s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 683s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 683s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 683s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 683s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 683s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 683s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 683s tok = call_errorfunc(self.errorfunc, errtoken, self) 683s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 683s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 683s r = errorfunc(token) 683s ^^^^^^^^^^^^^^^^ 683s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 683s raise SyntaxError 683s None 683s Target id: geom_contact 683s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 683s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_model_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range1 = range(len(ciffile[__pycitems[0]])) 683s for __pi1 in __loop_range1: 683s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 683s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 683s 683s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_model_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range2 = range(len(ciffile[__pycitems[0]])) 683s for __pi2 in __loop_range2: 683s if ciffile["_model_site.symop"][__pi2]!='1_555': 683s continue 683s 683s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 683s 683s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 683s 683s label = ciffile["_model_site.label"][__pi2] 683s 683s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_space_group_symop.id'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range3 = range(len(ciffile[__pycitems[0]])) 683s for ns in __loop_range3: 683s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 683s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 683s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 683s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 683s tran = list( StarList([i,j,k])) 683s bxyz = drel_runtime.drel_add(axyz,tran) 683s 683s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 683s 683s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 683s 683s if dradc: 683s continue 683s 683s 683s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 683s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 683s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 683s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 683s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 683s 683s 683s 683s 683s 683s 683s 683s 683s 683s 683s 683s 683s Target id: _atom_site_aniso.type_symbol 683s Target id: _atom_site.type_symbol 683s Target id: _refine_diff.density_min 683s Target id: _atom_sites_cartn_transform.mat_13 683s Target id: _geom_hbond.angle_dha 683s Found explicit loop category alias: a for geom_hbond 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Target id: _atom_type_scat.cromer_mann_coeffs 683s Found explicit loop category alias: t for atom_type_scat 683s Target id: _model_site.radius_contact 683s Found explicit loop category alias: m for model_site 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_type 683s Target id: _atom_sites_cartn_transform.vector 683s Target id: _cell.reciprocal_angle_alpha 683s Found explicit loop category alias: c for cell 683s Target id: _cell.reciprocal_vector_b 683s Found explicit loop category alias: c for cell 683s Target id: _model_site.type_symbol 683s Target id: _refine_ls.f_calc_precision 683s Target id: _model_site.adp_eigen_system 683s Target id: _cell.reciprocal_orthogonal_matrix 683s Target id: _refine_diff.density_rms 683s Target id: _atom_sites_cartn_transform.mat_33 683s Target id: _atom_sites_cartn_transform.matrix 683s Target id: _cell.reciprocal_angle_gamma 683s Found explicit loop category alias: c for cell 683s Target id: _refln.f_squared_meas 683s Target id: _refln.b_meas 683s Target id: _reflns_shell.d_res_limits 683s Found explicit loop category alias: s for reflns_shell 683s Target id: _cell.vector_c 683s Target id: _space_group_symop.t 683s Target id: _atom_sites_fract_transform.matrix 683s Found explicit loop category alias: a for atom_sites_fract_transform 683s Target id: _refine_diff.density_max 683s Target id: _diffrn_orient_matrix.ubij 683s Found explicit loop category alias: o for diffrn_orient_matrix 683s Target id: _cell.metric_tensor 683s Found explicit loop category alias: c for cell 683s Target id: _diffrn_standard_refln.hkl 683s Found explicit loop category alias: d for diffrn_standard_refln 683s Target id: _atom_site.site_symmetry_multiplicity 683s Found explicit loop category alias: a for atom_site 683s Target id: _refln.hkl 683s Found explicit loop category alias: r for refln 683s Target id: _atom_sites_cartn_transform.mat_22 683s Target id: _refln.a_meas 683s Target id: _model_site.radius_bond 683s Found explicit loop category alias: m for model_site 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_type 683s Target id: _cell.orthogonal_matrix 683s Found explicit loop category alias: c for cell 683s Target id: _refln.sin_theta_over_lambda 683s Found explicit loop category alias: r for refln 683s Target id: _atom_type_scat.dispersion_real 683s Found explicit loop category alias: q for atom_type_scat 683s Target id: _cell.reciprocal_vector_a 683s Found explicit loop category alias: c for cell 683s Target id: geom_bond 683s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 683s dmin = ciffile['_geom.bond_distance_min'] 683s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_model_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range1 = range(len(ciffile[__pycitems[0]])) 683s for i in __loop_range1: 683s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 683s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_model_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range2 = range(len(ciffile[__pycitems[0]])) 683s for j in __loop_range2: 683s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 683s continue 683s 683s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 683s 683s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 683s continue 683s 683s 683s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 683s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 683s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 683s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 683s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 683s 683s 683s 683s 683s 683s 683s Target id: _refln.b_calc 683s Target id: _geom_hbond.distance_dh 683s Found explicit loop category alias: g for geom_hbond 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Target id: _atom_site.fract_xyz 683s Found explicit loop category alias: a for atom_site 683s Target id: _geom_hbond.distance_ha 683s Found explicit loop category alias: g for geom_hbond 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Target id: _refln.f_complex 683s Found explicit loop category alias: r for refln 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_type_scat 683s Target id: _cell.atomic_mass 683s Target id: _cell.convert_uiso_to_uij 683s Found explicit loop category alias: c for cell 683s Target id: _atom_type_scat.hi_ang_fox_coeffs 683s Found explicit loop category alias: t for atom_type_scat 683s Target id: _atom_sites_cartn_transform.mat_21 683s Target id: _refln.phase_calc 683s Target id: _atom_sites_cartn_transform.mat_12 683s Target id: _exptl_crystal.density_diffrn 683s Target id: _model_site.adp_matrix_beta 683s Found explicit loop category alias: m for model_site 683s Set sub_subject to atom_site 683s Set sub_subject to space_group_symop 683s Target id: _diffrn_reflns_transf_matrix.tij 683s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 683s Target id: geom_angle 683s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 683s dmin = ciffile['_geom.bond_distance_min'] 683s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_model_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range1 = range(len(ciffile[__pycitems[0]])) 683s for i in __loop_range1: 683s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 683s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_model_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range2 = range(len(ciffile[__pycitems[0]])) 683s for j in __loop_range2: 683s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 683s continue 683s 683s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 683s 683s d1 = numpy.linalg.norm( v1) 683s 683s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 683s continue 683s 683s 683s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 683s 683s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_model_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range3 = range(len(ciffile[__pycitems[0]])) 683s __loop_range3 = [a for a in __loop_range3 if a > j] 683s for k in __loop_range3: 683s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 683s continue 683s 683s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 683s 683s d2 = numpy.linalg.norm( v2) 683s 683s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 683s continue 683s 683s 683s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 683s 683s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 683s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 683s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 683s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 683s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 683s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 683s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 683s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 683s 683s 683s 683s 683s 683s 683s 683s 683s Target id: _atom_type_scat.dispersion 683s Found explicit loop category alias: s for atom_type_scat 683s Target id: _cell.reciprocal_length_a 683s Target id: _diffrn_reflns.limit_min 683s Found explicit loop category alias: t for diffrn_reflns 683s Target id: _geom_contact.distance 683s Found explicit loop category alias: c for geom_contact 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Target id: _geom_angle.value 683s Found explicit loop category alias: a for geom_angle 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Target id: _reflns.limit_min 683s Found explicit loop category alias: t for reflns 683s Target id: _diffrn_orient_refln.hkl 683s Found explicit loop category alias: a for diffrn_orient_refln 683s Target id: _model_site.fract_xyz 683s Found explicit loop category alias: m for model_site 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Target id: _refln.f_meas 683s Target id: _diffrn_refln.hkl 683s Found explicit loop category alias: a for diffrn_refln 683s Target id: _cell.vector_a 683s Target id: _refln.a_calc 683s Target id: _atom_site_aniso.matrix_u 683s Found explicit loop category alias: a for atom_site_aniso 683s Target id: _space_group.crystal_system 683s Target id: _cell.convert_uij_to_betaij 683s Found explicit loop category alias: c for cell 683s Target id: _refln.f_squared_calc 683s Target id: _atom_sites_cartn_transform.mat_31 683s Target id: _cell.reciprocal_vector_c 683s Found explicit loop category alias: c for cell 683s Target id: _refln.f_meas_su 683s Target id: _cell.vector_b 683s Target id: _atom_sites_cartn_transform.mat_23 683s Target id: _atom_site.tensor_beta 683s Found explicit loop category alias: a for atom_site 683s Target id: _atom_sites_cartn_transform.mat_32 683s Target id: _atom_type.radius_contact 683s Target id: _refln.f_calc 683s Target id: _cell.reciprocal_length_c 683s Target id: _atom_type_scat.dispersion_imag 683s Found explicit loop category alias: q for atom_type_scat 683s Target id: model_site 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_type 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_type 683s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 683s atomlist = list() 683s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_atom_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range1 = range(len(ciffile[__pycitems[0]])) 683s for __pi1 in __loop_range1: 683s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 683s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 683s 683s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 683s 683s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 683s 683s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 683s 683s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 683s 683s 683s molelist = list() 683s dmin = ciffile['_geom.bond_distance_min'] 683s m = 0 683s n = 0 683s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 683s if m1!=0: 683s continue 683s 683s m = drel_runtime.aug_add(m,1) 683s 683s n = drel_runtime.aug_add(n,1) 683s 683s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 683s 683s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 683s 683s while True: 683s connect = "no" 683s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 683s if m2!=m: 683s continue 683s 683s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 683s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 683s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_space_group_symop.id'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range2 = range(len(ciffile[__pycitems[0]])) 683s for ns in __loop_range2: 683s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 683s bxyz,tran = Closest( axyz,a2,ciffile) 683s 683s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 683s 683s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 683s 683s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 684s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 684s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 684s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 684s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 684s def SeitzFromJones (j,ciffile): 684s joneschrs = "123456xyz/,+- " 684s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 684s 684s axis = 0 684s 684s sign = 1 684s 684s inum = 0 684s 684s for i in range(0,numpy.subtract(len( j),1)+1,1): 684s c = j[i] 684s if c not in joneschrs: 684s print( 'illegal char in symmetry xyz') 684s 684s 684s if c==' ': 684s continue 684s 684s 684s if c==',': 684s axis = drel_runtime.aug_add(axis,1) 684s inum = 0 684s 684s sign = 1 684s 684s 684s elif c=='+': 684s sign = drel_runtime.drel_dot(+1,1) 684s 684s elif c=='-': 684s sign = drel_runtime.drel_dot(-1,1) 684s 684s elif c=='x': 684s s[axis,0] = sign 684s 684s elif c=='y': 684s s[axis,1] = sign 684s 684s elif c=='z': 684s s[axis,2] = sign 684s 684s else: 684s if inum==0: 684s m = int( c) 684s 684s if inum==1 and c!='/': 684s print( 'illegal num in symmetry xyz') 684s 684s 684s if inum==2: 684s n = int( c) 684s if n==5: 684s print( 'illegal translation in symmetry xyz') 684s 684s 684s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 684s 684s sign = 1 684s 684s 684s 684s inum = drel_runtime.aug_add(inum,1) 684s 684s 684s 684s 684s 684s SeitzFromJones = s 684s 684s 684s return SeitzFromJones 684s 684s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 684s def SymLat (s,ciffile): 684s if s[0]==' ': 684s v = StarList([5,5,5]) 684s 684s else: 684s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 684s 684s SymLat = numpy.subtract(v,5) 684s 684s 684s return SymLat 684s 684s Set sub_subject to space_group_symop 684s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 684s def SymEquiv (c,x,ciffile): 684s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 684s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 684s 684s 684s return SymEquiv 684s 684s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 684s def AtomType (s,ciffile): 684s m = len( s) 684s n = 1 684s 684s if m>1 and s[1] not in '0123456789': 684s n = 2 684s 684s 684s if m>2 and s[2] in '+-': 684s n = 3 684s 684s 684s if m>3 and s[3] in '+-': 684s n = 4 684s 684s 684s AtomType = s[0:n] 684s 684s 684s return AtomType 684s 684s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 684s def Symop (n,t,ciffile): 684s d = drel_runtime.drel_add(t,5) 684s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 684s 684s 684s return Symop 684s 684s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 684s def Closest (v,w,ciffile): 684s d = numpy.subtract(v,w) 684s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 684s 684s Closest = list( [drel_runtime.drel_add(v,t),t]) 684s 684s 684s return Closest 684s 684s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 684s def SymKey (s,ciffile): 684s if s=='.': 684s n = 1 684s 684s else: 684s n = int( s[0]) 684s 684s SymKey = n 684s 684s 684s return SymKey 684s 684s demo_dic0.1.1 is a DDLm dictionary 684s Import mode All applied to following frames 684s [] 684s Loopable cats:['simple_data_axis', 'diffrn_scan_frame', 'array_structure', 'array_element_size', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'array_intensities', 'diffrn_detector_monolithic', 'axis', 'diffrn_data_frame', 'diffrn_scan_simple_frames', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'simple_array_axis', 'detector_axis', 'diffrn_scan_simple', 'array_data', 'diffrn_scan', 'goniometer_axis', 'diffrn_measurement', 'array_structure_list', 'diffrn_detector_element', 'diffrn_refln', 'diffrn_radiation', 'diffrn_scan_axis', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'full_frame'] 684s Expansion list:{} 684s Expansion cat/obj values: {} 684s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure': [['_array_structure.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'full_frame': [['_full_frame.id']]} 684s Doing full dictionary initialisation 684s Target id: simple_data_axis 684s Set sub_subject to diffrn_scan 684s Set sub_subject to full_frame 684s Set sub_subject to diffrn_scan_simple 684s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 684s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 684s print('names in cat = %s' % repr(__pyallitems)) 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('names in cat -> %s' % repr(__pycitems)) 684s if len(__pycitems)==0: 684s __pydummy = ciffile['_scan_array_data.scan_id'] 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('After category creation, names in cat ->' + repr(__pycitems)) 684s 684s __loop_range1 = range(len(ciffile[__pycitems[0]])) 684s for __pi1 in __loop_range1: 684s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 684s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 684s 684s frame_key = StarList([scan_id,one_frame_id]) 684s 684s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 684s 684s maxprec = 0 684s 684s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.axis_set_id'} 684s print('names in cat = %s' % repr(__pyallitems)) 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('names in cat -> %s' % repr(__pycitems)) 684s if len(__pycitems)==0: 684s __pydummy = ciffile['_array_structure_list.array_id'] 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('After category creation, names in cat ->' + repr(__pycitems)) 684s 684s __loop_range2 = range(len(ciffile[__pycitems[0]])) 684s for __pi2 in __loop_range2: 684s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 684s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 684s precedence = ciffile["_array_structure_list.precedence"][__pi2] 684s 684s maxprec = max( StarList([maxprec,precedence])) 684s 684s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 684s print('names in cat = %s' % repr(__pyallitems)) 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('names in cat -> %s' % repr(__pycitems)) 684s if len(__pycitems)==0: 684s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('After category creation, names in cat ->' + repr(__pycitems)) 684s 684s __loop_range3 = range(len(ciffile[__pycitems[0]])) 684s for __pi3 in __loop_range3: 684s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 684s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 684s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 684s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 684s 684s 684s 684s 684s 684s 684s 684s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 684s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 684s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 684s 684s 684s 684s 684s Target id: diffrn_scan_frame 684s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 684s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 684s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 684s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 684s 684s 684s 684s Target id: _full_frame.frame_id 684s Target id: scan_array_data 684s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 684s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 684s print('names in cat = %s' % repr(__pyallitems)) 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('names in cat -> %s' % repr(__pycitems)) 684s if len(__pycitems)==0: 684s __pydummy = ciffile['_'] 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('After category creation, names in cat ->' + repr(__pycitems)) 684s 684s __loop_range1 = range(len(ciffile[__pycitems[0]])) 684s for __pi1 in __loop_range1: 684s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 684s 684s 684s 684s Target id: _diffrn_scan.number_of_scanned_axes 684s Found explicit loop category alias: ds for diffrn_scan 684s Target id: _axis.vector[2] 684s Target id: _axis.vector[1] 684s Target id: _diffrn_detector.number_of_elements 684s Found explicit loop category alias: dd for diffrn_detector 684s Target id: _diffrn_scan_simple.axis_id 684s Found explicit loop category alias: dss for diffrn_scan_simple 684s Target id: _diffrn_scan_simple_frames.id 684s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 684s Target id: _diffrn_detector_element.key 684s Target id: _diffrn_scan.frame_id_start 684s Found explicit loop category alias: ds for diffrn_scan 684s Target id: _axis.vector[3] 684s Target id: diffrn_scan_simple_frames 684s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 684s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 684s print('names in cat = %s' % repr(__pyallitems)) 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('names in cat -> %s' % repr(__pycitems)) 684s if len(__pycitems)==0: 684s __pydummy = ciffile['_scan_array_data.scan_id'] 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('After category creation, names in cat ->' + repr(__pycitems)) 684s 684s __loop_range1 = range(len(ciffile[__pycitems[0]])) 684s for __pi1 in __loop_range1: 684s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 684s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 684s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 684s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 684s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 684s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 684s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 684s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 684s 684s 684s 684s 684s Target id: _simple_array_axis.offset_convention2 684s Found explicit loop category alias: saa for simple_array_axis 684s Target id: simple_array_axis 684s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 684s seen_sets = list() 684s seen_axes = list() 684s coupled_sets = list() 684s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 684s print('names in cat = %s' % repr(__pyallitems)) 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('names in cat -> %s' % repr(__pycitems)) 684s if len(__pycitems)==0: 684s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('After category creation, names in cat ->' + repr(__pycitems)) 684s 684s __loop_range1 = range(len(ciffile[__pycitems[0]])) 684s for __pi1 in __loop_range1: 684s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 684s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 684s 684s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 684s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 684s 684s else: 684s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 684s 684s 684s 684s coupled_axes = list() 684s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 684s print('names in cat = %s' % repr(__pyallitems)) 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('names in cat -> %s' % repr(__pycitems)) 684s if len(__pycitems)==0: 684s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('After category creation, names in cat ->' + repr(__pycitems)) 684s 684s __loop_range2 = range(len(ciffile[__pycitems[0]])) 684s for __pi2 in __loop_range2: 684s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 684s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 684s 684s 684s __pyallitems = {'_axis.vector_convention2', '_axis.equipment_component', '_axis.vector[2]', '_axis.key', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.id', '_axis.vector[3]', '_axis.offset[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset[3]', '_axis.offset_convention2', '_axis.offset', '_axis.vector', '_axis.type', '_axis.rotation', '_axis.offset[2]'} 684s print('names in cat = %s' % repr(__pyallitems)) 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('names in cat -> %s' % repr(__pycitems)) 684s if len(__pycitems)==0: 684s __pydummy = ciffile['_axis.id'] 684s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 684s print('After category creation, names in cat ->' + repr(__pycitems)) 684s 684s __loop_range2 = range(len(ciffile[__pycitems[0]])) 684s for __pi2 in __loop_range2: 684s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 684s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 684s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 684s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 684s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 684s 684s 684s 684s 684s Target id: _diffrn_scan.number_of_detectors 685s Target id: _diffrn_scan_axis.key 685s Target id: _diffrn_detector_monolithic_element.key 685s Target id: _full_frame.scan_id 685s Target id: _axis.key 685s Target id: array_data 685s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 685s __pyallitems = {'_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 685s print('names in cat = %s' % repr(__pyallitems)) 685s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 685s print('names in cat -> %s' % repr(__pycitems)) 685s if len(__pycitems)==0: 685s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 685s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 685s print('After category creation, names in cat ->' + repr(__pycitems)) 685s 685s __loop_range2 = range(len(ciffile[__pycitems[0]])) 685s for __pi2 in __loop_range2: 685s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 685s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 685s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 685s 685s 685s 685s 685s Target id: _axis.offset_convention2 685s Target id: _axis.vector 685s Target id: _diffrn_scan_frame.key 685s Target id: _full_frame.id 685s Target id: _axis.vector_convention2 685s Target id: _diffrn_data_frame.key 685s Found explicit loop category alias: ddf for diffrn_data_frame 685s Target id: _simple_array_axis.vector_convention2 685s Found explicit loop category alias: saa for simple_array_axis 685s Target id: _scan_array_data.array_data 685s Found explicit loop category alias: sad for scan_array_data 685s Set sub_subject to diffrn_scan 685s Set sub_subject to diffrn_scan_frame 685s Set sub_subject to full_frame 685s Set sub_subject to array_data 685s Target id: _axis.offset 685s Target id: _diffrn_data_frame.detector_element_key 685s Target id: _array_structure_list_axis.id 685s Target id: _array_structure_list.id 685s All recursive calls will set allow_defaults to False 685s Recursion watch: call stack: ['_diffrn_detector.id'] 685s Aliases for _diffrn_detector.id: [] 685s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 685s Source dataname set: {'id'} 685s Target dataname set: {'number_of_axes', 'make', 'gain_setting', 'id', 'number_of_elements', 'diffrn_id', 'layer_thickness', 'description'} 685s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 685s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 685s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 685s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 685s Adding _diffrn_detector.id, found pre-existing names: [] 685s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 685s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 685s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 685s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id']} 685s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 685s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 685s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 685s Turning [1] into string 690s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id', '_diffrn_detector.number_of_elements']} 690s Fixing item order for [] 690s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 690s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 690s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 690s Turning [1] into string 690s q,r = ['ADSCQ210-SN457'] , [1] 690s CIF_CORE3.0.06 is a DDLm dictionary 690s Import mode All applied to following frames 704s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 704s TEMPL_ATTR1.4.08 is a DDLm dictionary 704s Import mode All applied to following frames 704s [] 704s Loopable cats:[] 704s Expansion list:{} 704s Expansion cat/obj values: {} 704s Keys for categories{} 704s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 704s COM_VAL1.4.05 is a DDLm dictionary 704s Import mode All applied to following frames 704s [] 704s Loopable cats:[] 704s Expansion list:{} 704s Expansion cat/obj values: {} 704s Keys for categories{} 704s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 704s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 704s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 704s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 704s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 704s Doing full dictionary initialisation 704s Target id: _exptl_crystal_face.hkl 704s Found explicit loop category alias: f for exptl_crystal_face 704s Target id: _space_group_symop.seitz_matrix 704s Target id: _geom_bond.distance 704s Found explicit loop category alias: b for geom_bond 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_site 704s Target id: atom_type 704s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 704s typelist = list() 704s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_atom_site.label'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range1 = range(len(ciffile[__pycitems[0]])) 704s for __pi1 in __loop_range1: 704s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 704s if type not in typelist: 704s typelist = drel_runtime.aug_append(typelist,type) 704s 704s 704s 704s for type in copy(typelist): 704s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 704s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 704s 704s 704s 704s Target id: _atom_sites_fract_transform.vector 704s Found explicit loop category alias: t for atom_sites_fract_transform 704s Target id: _display_colour.rgb 704s Found explicit loop category alias: c for display_colour 704s Target id: _diffrn_reflns.limit_max 704s Found explicit loop category alias: t for diffrn_reflns 704s Target id: _geom_hbond.distance_da 704s Found explicit loop category alias: g for geom_hbond 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_site 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_site 704s Target id: _reflns.limit_max 704s Found explicit loop category alias: t for reflns 704s Target id: _atom_site_aniso.matrix_b 704s Found explicit loop category alias: a for atom_site_aniso 704s Target id: _refln.intensity_calc 704s Target id: _refln.f_squared_meas_su 704s Target id: _atom_type.number_in_cell 704s Found explicit loop category alias: t for atom_type 704s Target id: _space_group_symop.rt 704s Target id: _space_group_symop.r 704s Target id: _cell.volume 704s Found explicit loop category alias: c for cell 704s Target id: _exptl_crystal.colour 704s Target id: _space_group.multiplicity 704s Target id: geom_torsion 704s Syntax error at position 1410, line 130353 token =, value = 704s Surrounding text: .atom_site_label_1 = m1.label 704s .atom_site_label_2 *= m2.label 704s .atom_site_label_3 = m3.label 704s 704s Syntax error in method for geom_torsion; leaving as is 704s ("", 'SyntaxError()') 704s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 704s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 704s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 704s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 704s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 704s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 704s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 704s tok = call_errorfunc(self.errorfunc, errtoken, self) 704s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 704s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 704s r = errorfunc(token) 704s ^^^^^^^^^^^^^^^^ 704s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 704s raise SyntaxError 704s None 704s Target id: geom_contact 704s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 704s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_model_site.label'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range1 = range(len(ciffile[__pycitems[0]])) 704s for __pi1 in __loop_range1: 704s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 704s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 704s 704s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_model_site.label'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range2 = range(len(ciffile[__pycitems[0]])) 704s for __pi2 in __loop_range2: 704s if ciffile["_model_site.symop"][__pi2]!='1_555': 704s continue 704s 704s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 704s 704s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 704s 704s label = ciffile["_model_site.label"][__pi2] 704s 704s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_space_group_symop.id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range3 = range(len(ciffile[__pycitems[0]])) 704s for ns in __loop_range3: 704s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 704s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 704s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 704s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 704s tran = list( StarList([i,j,k])) 704s bxyz = drel_runtime.drel_add(axyz,tran) 704s 704s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 704s 704s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 704s 704s if dradc: 704s continue 704s 704s 704s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 704s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 704s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 704s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 704s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 704s 704s 704s 704s 704s 704s 704s 704s 704s 704s 704s 704s 704s Target id: _atom_site_aniso.type_symbol 704s Target id: _atom_site.type_symbol 704s Target id: _refine_diff.density_min 704s Target id: _atom_sites_cartn_transform.mat_13 704s Target id: _geom_hbond.angle_dha 704s Found explicit loop category alias: a for geom_hbond 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_site 704s Target id: _atom_type_scat.cromer_mann_coeffs 704s Found explicit loop category alias: t for atom_type_scat 704s Target id: _model_site.radius_contact 704s Found explicit loop category alias: m for model_site 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_type 704s Target id: _atom_sites_cartn_transform.vector 704s Target id: _cell.reciprocal_angle_alpha 704s Found explicit loop category alias: c for cell 704s Target id: _cell.reciprocal_vector_b 704s Found explicit loop category alias: c for cell 704s Target id: _model_site.type_symbol 704s Target id: _refine_ls.f_calc_precision 704s Target id: _model_site.adp_eigen_system 704s Target id: _cell.reciprocal_orthogonal_matrix 704s Target id: _refine_diff.density_rms 704s Target id: _atom_sites_cartn_transform.mat_33 704s Target id: _atom_sites_cartn_transform.matrix 704s Target id: _cell.reciprocal_angle_gamma 704s Found explicit loop category alias: c for cell 704s Target id: _refln.f_squared_meas 704s Target id: _refln.b_meas 704s Target id: _reflns_shell.d_res_limits 704s Found explicit loop category alias: s for reflns_shell 704s Target id: _cell.vector_c 704s Target id: _space_group_symop.t 704s Target id: _atom_sites_fract_transform.matrix 704s Found explicit loop category alias: a for atom_sites_fract_transform 704s Target id: _refine_diff.density_max 704s Target id: _diffrn_orient_matrix.ubij 704s Found explicit loop category alias: o for diffrn_orient_matrix 704s Target id: _cell.metric_tensor 704s Found explicit loop category alias: c for cell 704s Target id: _diffrn_standard_refln.hkl 704s Found explicit loop category alias: d for diffrn_standard_refln 704s Target id: _atom_site.site_symmetry_multiplicity 704s Found explicit loop category alias: a for atom_site 704s Target id: _refln.hkl 704s Found explicit loop category alias: r for refln 704s Target id: _atom_sites_cartn_transform.mat_22 704s Target id: _refln.a_meas 704s Target id: _model_site.radius_bond 704s Found explicit loop category alias: m for model_site 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_type 704s Target id: _cell.orthogonal_matrix 704s Found explicit loop category alias: c for cell 704s Target id: _refln.sin_theta_over_lambda 704s Found explicit loop category alias: r for refln 704s Target id: _atom_type_scat.dispersion_real 704s Found explicit loop category alias: q for atom_type_scat 704s Target id: _cell.reciprocal_vector_a 704s Found explicit loop category alias: c for cell 704s Target id: geom_bond 704s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 704s dmin = ciffile['_geom.bond_distance_min'] 704s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_model_site.label'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range1 = range(len(ciffile[__pycitems[0]])) 704s for i in __loop_range1: 704s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 704s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_model_site.label'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range2 = range(len(ciffile[__pycitems[0]])) 704s for j in __loop_range2: 704s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 704s continue 704s 704s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 704s 704s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 704s continue 704s 704s 704s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 704s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 704s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 704s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 704s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 704s 704s 704s 704s 704s 704s 704s Target id: _refln.b_calc 704s Target id: _geom_hbond.distance_dh 704s Found explicit loop category alias: g for geom_hbond 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_site 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_site 704s Target id: _atom_site.fract_xyz 704s Found explicit loop category alias: a for atom_site 704s Target id: _geom_hbond.distance_ha 704s Found explicit loop category alias: g for geom_hbond 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_site 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_site 704s Target id: _refln.f_complex 704s Found explicit loop category alias: r for refln 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_type_scat 704s Target id: _cell.atomic_mass 704s Target id: _cell.convert_uiso_to_uij 704s Found explicit loop category alias: c for cell 704s Target id: _atom_type_scat.hi_ang_fox_coeffs 704s Found explicit loop category alias: t for atom_type_scat 704s Target id: _atom_sites_cartn_transform.mat_21 704s Target id: _refln.phase_calc 704s Target id: _atom_sites_cartn_transform.mat_12 704s Target id: _exptl_crystal.density_diffrn 704s Target id: _model_site.adp_matrix_beta 704s Found explicit loop category alias: m for model_site 704s Set sub_subject to atom_site 704s Set sub_subject to space_group_symop 704s Target id: _diffrn_reflns_transf_matrix.tij 704s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 704s Target id: geom_angle 704s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 704s dmin = ciffile['_geom.bond_distance_min'] 704s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_model_site.label'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range1 = range(len(ciffile[__pycitems[0]])) 704s for i in __loop_range1: 704s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 704s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_model_site.label'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range2 = range(len(ciffile[__pycitems[0]])) 704s for j in __loop_range2: 704s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 704s continue 704s 704s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 704s 704s d1 = numpy.linalg.norm( v1) 704s 704s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 704s continue 704s 704s 704s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 704s 704s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_model_site.label'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range3 = range(len(ciffile[__pycitems[0]])) 704s __loop_range3 = [a for a in __loop_range3 if a > j] 704s for k in __loop_range3: 704s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 704s continue 704s 704s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 704s 704s d2 = numpy.linalg.norm( v2) 704s 704s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 704s continue 704s 704s 704s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 704s 704s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 704s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 704s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 704s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 704s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 704s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 704s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 704s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 704s 704s 704s 704s 704s 704s 704s 704s 704s Target id: _atom_type_scat.dispersion 704s Found explicit loop category alias: s for atom_type_scat 704s Target id: _cell.reciprocal_length_a 704s Target id: _diffrn_reflns.limit_min 704s Found explicit loop category alias: t for diffrn_reflns 704s Target id: _geom_contact.distance 704s Found explicit loop category alias: c for geom_contact 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_site 704s Target id: _geom_angle.value 704s Found explicit loop category alias: a for geom_angle 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_site 704s Target id: _reflns.limit_min 704s Found explicit loop category alias: t for reflns 704s Target id: _diffrn_orient_refln.hkl 704s Found explicit loop category alias: a for diffrn_orient_refln 704s Target id: _model_site.fract_xyz 704s Found explicit loop category alias: m for model_site 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_site 704s Target id: _refln.f_meas 704s Target id: _diffrn_refln.hkl 704s Found explicit loop category alias: a for diffrn_refln 704s Target id: _cell.vector_a 704s Target id: _refln.a_calc 704s Target id: _atom_site_aniso.matrix_u 704s Found explicit loop category alias: a for atom_site_aniso 704s Target id: _space_group.crystal_system 704s Target id: _cell.convert_uij_to_betaij 704s Found explicit loop category alias: c for cell 704s Target id: _refln.f_squared_calc 704s Target id: _atom_sites_cartn_transform.mat_31 704s Target id: _cell.reciprocal_vector_c 704s Found explicit loop category alias: c for cell 704s Target id: _refln.f_meas_su 704s Target id: _cell.vector_b 704s Target id: _atom_sites_cartn_transform.mat_23 704s Target id: _atom_site.tensor_beta 704s Found explicit loop category alias: a for atom_site 704s Target id: _atom_sites_cartn_transform.mat_32 704s Target id: _atom_type.radius_contact 704s Target id: _refln.f_calc 704s Target id: _cell.reciprocal_length_c 704s Target id: _atom_type_scat.dispersion_imag 704s Found explicit loop category alias: q for atom_type_scat 704s Target id: model_site 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_type 704s Found category used as item tag: subscribing 704s Set sub_subject to atom_type 704s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 704s atomlist = list() 704s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_atom_site.label'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range1 = range(len(ciffile[__pycitems[0]])) 704s for __pi1 in __loop_range1: 704s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 704s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 704s 704s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 704s 704s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 704s 704s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 704s 704s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 704s 704s 704s molelist = list() 704s dmin = ciffile['_geom.bond_distance_min'] 704s m = 0 704s n = 0 704s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 704s if m1!=0: 704s continue 704s 704s m = drel_runtime.aug_add(m,1) 704s 704s n = drel_runtime.aug_add(n,1) 704s 704s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 704s 704s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 704s 704s while True: 704s connect = "no" 704s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 704s if m2!=m: 704s continue 704s 704s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 704s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 704s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_space_group_symop.id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range2 = range(len(ciffile[__pycitems[0]])) 704s for ns in __loop_range2: 704s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 704s bxyz,tran = Closest( axyz,a2,ciffile) 704s 704s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 704s 704s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 704s 704s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 704s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 704s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 704s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 704s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 704s def SeitzFromJones (j,ciffile): 704s joneschrs = "123456xyz/,+- " 704s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 704s 704s axis = 0 704s 704s sign = 1 704s 704s inum = 0 704s 704s for i in range(0,numpy.subtract(len( j),1)+1,1): 704s c = j[i] 704s if c not in joneschrs: 704s print( 'illegal char in symmetry xyz') 704s 704s 704s if c==' ': 704s continue 704s 704s 704s if c==',': 704s axis = drel_runtime.aug_add(axis,1) 704s inum = 0 704s 704s sign = 1 704s 704s 704s elif c=='+': 704s sign = drel_runtime.drel_dot(+1,1) 704s 704s elif c=='-': 704s sign = drel_runtime.drel_dot(-1,1) 704s 704s elif c=='x': 704s s[axis,0] = sign 704s 704s elif c=='y': 704s s[axis,1] = sign 704s 704s elif c=='z': 704s s[axis,2] = sign 704s 704s else: 704s if inum==0: 704s m = int( c) 704s 704s if inum==1 and c!='/': 704s print( 'illegal num in symmetry xyz') 704s 704s 704s if inum==2: 704s n = int( c) 704s if n==5: 704s print( 'illegal translation in symmetry xyz') 704s 704s 704s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 704s 704s sign = 1 704s 704s 704s 704s inum = drel_runtime.aug_add(inum,1) 704s 704s 704s 704s 704s 704s SeitzFromJones = s 704s 704s 704s return SeitzFromJones 704s 704s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 704s def SymLat (s,ciffile): 704s if s[0]==' ': 704s v = StarList([5,5,5]) 704s 704s else: 704s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 704s 704s SymLat = numpy.subtract(v,5) 704s 704s 704s return SymLat 704s 704s Set sub_subject to space_group_symop 704s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 704s def SymEquiv (c,x,ciffile): 704s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 704s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 704s 704s 704s return SymEquiv 704s 704s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 704s def AtomType (s,ciffile): 704s m = len( s) 704s n = 1 704s 704s if m>1 and s[1] not in '0123456789': 704s n = 2 704s 704s 704s if m>2 and s[2] in '+-': 704s n = 3 704s 704s 704s if m>3 and s[3] in '+-': 704s n = 4 704s 704s 704s AtomType = s[0:n] 704s 704s 704s return AtomType 704s 704s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 704s def Symop (n,t,ciffile): 704s d = drel_runtime.drel_add(t,5) 704s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 704s 704s 704s return Symop 704s 704s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 704s def Closest (v,w,ciffile): 704s d = numpy.subtract(v,w) 704s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 704s 704s Closest = list( [drel_runtime.drel_add(v,t),t]) 704s 704s 704s return Closest 704s 704s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 704s def SymKey (s,ciffile): 704s if s=='.': 704s n = 1 704s 704s else: 704s n = int( s[0]) 704s 704s SymKey = n 704s 704s 704s return SymKey 704s 704s demo_dic0.1.1 is a DDLm dictionary 704s Import mode All applied to following frames 704s [] 704s Loopable cats:['simple_data_axis', 'diffrn_scan_frame', 'array_structure', 'array_element_size', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'array_intensities', 'diffrn_detector_monolithic', 'axis', 'diffrn_data_frame', 'diffrn_scan_simple_frames', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'simple_array_axis', 'detector_axis', 'diffrn_scan_simple', 'array_data', 'diffrn_scan', 'goniometer_axis', 'diffrn_measurement', 'array_structure_list', 'diffrn_detector_element', 'diffrn_refln', 'diffrn_radiation', 'diffrn_scan_axis', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'full_frame'] 704s Expansion list:{} 704s Expansion cat/obj values: {} 704s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure': [['_array_structure.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'full_frame': [['_full_frame.id']]} 704s Doing full dictionary initialisation 704s Target id: simple_data_axis 704s Set sub_subject to diffrn_scan 704s Set sub_subject to full_frame 704s Set sub_subject to diffrn_scan_simple 704s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 704s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_scan_array_data.scan_id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range1 = range(len(ciffile[__pycitems[0]])) 704s for __pi1 in __loop_range1: 704s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 704s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 704s 704s frame_key = StarList([scan_id,one_frame_id]) 704s 704s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 704s 704s maxprec = 0 704s 704s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.axis_set_id'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_array_structure_list.array_id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range2 = range(len(ciffile[__pycitems[0]])) 704s for __pi2 in __loop_range2: 704s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 704s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 704s precedence = ciffile["_array_structure_list.precedence"][__pi2] 704s 704s maxprec = max( StarList([maxprec,precedence])) 704s 704s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range3 = range(len(ciffile[__pycitems[0]])) 704s for __pi3 in __loop_range3: 704s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 704s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 704s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 704s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 704s 704s 704s 704s 704s 704s 704s 704s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 704s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 704s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 704s 704s 704s 704s 704s Target id: diffrn_scan_frame 704s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 704s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 704s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 704s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 704s 704s 704s 704s Target id: _full_frame.frame_id 704s Target id: scan_array_data 704s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 704s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range1 = range(len(ciffile[__pycitems[0]])) 704s for __pi1 in __loop_range1: 704s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 704s 704s 704s 704s Target id: _diffrn_scan.number_of_scanned_axes 704s Found explicit loop category alias: ds for diffrn_scan 704s Target id: _axis.vector[2] 704s Target id: _axis.vector[1] 704s Target id: _diffrn_detector.number_of_elements 704s Found explicit loop category alias: dd for diffrn_detector 704s Target id: _diffrn_scan_simple.axis_id 704s Found explicit loop category alias: dss for diffrn_scan_simple 704s Target id: _diffrn_scan_simple_frames.id 704s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 704s Target id: _diffrn_detector_element.key 704s Target id: _diffrn_scan.frame_id_start 704s Found explicit loop category alias: ds for diffrn_scan 704s Target id: _axis.vector[3] 704s Target id: diffrn_scan_simple_frames 704s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 704s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_scan_array_data.scan_id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range1 = range(len(ciffile[__pycitems[0]])) 704s for __pi1 in __loop_range1: 704s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 704s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 704s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 704s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 704s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 704s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 704s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 704s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 704s 704s 704s 704s 704s Target id: _simple_array_axis.offset_convention2 704s Found explicit loop category alias: saa for simple_array_axis 704s Target id: simple_array_axis 704s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 704s seen_sets = list() 704s seen_axes = list() 704s coupled_sets = list() 704s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range1 = range(len(ciffile[__pycitems[0]])) 704s for __pi1 in __loop_range1: 704s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 704s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 704s 704s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 704s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 704s 704s else: 704s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 704s 704s 704s 704s coupled_axes = list() 704s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range2 = range(len(ciffile[__pycitems[0]])) 704s for __pi2 in __loop_range2: 704s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 704s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 704s 704s 704s __pyallitems = {'_axis.vector_convention2', '_axis.equipment_component', '_axis.vector[2]', '_axis.key', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.id', '_axis.vector[3]', '_axis.offset[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset[3]', '_axis.offset_convention2', '_axis.offset', '_axis.vector', '_axis.type', '_axis.rotation', '_axis.offset[2]'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_axis.id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range2 = range(len(ciffile[__pycitems[0]])) 704s for __pi2 in __loop_range2: 704s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 704s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 704s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 704s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 704s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 704s 704s 704s 704s 704s Target id: _diffrn_scan.number_of_detectors 704s Target id: _diffrn_scan_axis.key 704s Target id: _diffrn_detector_monolithic_element.key 704s Target id: _full_frame.scan_id 704s Target id: _axis.key 704s Target id: array_data 704s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 704s __pyallitems = {'_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range2 = range(len(ciffile[__pycitems[0]])) 704s for __pi2 in __loop_range2: 704s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 704s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 704s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 704s 704s 704s 704s 704s Target id: _axis.offset_convention2 704s Target id: _axis.vector 704s Target id: _diffrn_scan_frame.key 704s Target id: _full_frame.id 704s Target id: _axis.vector_convention2 704s Target id: _diffrn_data_frame.key 704s Found explicit loop category alias: ddf for diffrn_data_frame 704s Target id: _simple_array_axis.vector_convention2 704s Found explicit loop category alias: saa for simple_array_axis 704s Target id: _scan_array_data.array_data 704s Found explicit loop category alias: sad for scan_array_data 704s Set sub_subject to diffrn_scan 704s Set sub_subject to diffrn_scan_frame 704s Set sub_subject to full_frame 704s Set sub_subject to array_data 704s Target id: _axis.offset 704s Target id: _diffrn_data_frame.detector_element_key 704s Target id: _array_structure_list_axis.id 704s Target id: _array_structure_list.id 704s All recursive calls will set allow_defaults to False 704s Recursion watch: call stack: ['_axis.key'] 704s Aliases for _axis.key: [] 704s **Now populating category axis from pulled-back category ['detector_axis', 'goniometer_axis'] 704s Source dataname set: {'vector', 'id', 'vector_convention2', 'type', 'offset'} 704s Target dataname set: {'equipment_component', 'vector_convention2', 'type', 'offset_convention2', 'vector_2', 'offset_3', 'depends_on', 'vector_3', 'system', 'vector', 'id', 'offset_2', 'offset_1', 'equipment', 'offset', 'vector_1', 'rotation_axis', 'rotation', 'key'} 704s Projecting through following datanames from detector_axis to axis{'vector', 'vector_convention2', 'type', 'offset'} 704s _detector_axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 704s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 704s Aliases for _detector_axis.vector_convention2: [] 704s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 704s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 704s _detector_axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 704s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 704s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 704s Source dataname set: {'id', 'type', 'vector', 'offset'} 704s Target dataname set: {'equipment_component', 'vector_convention2', 'type', 'offset_convention2', 'vector_2', 'offset_3', 'depends_on', 'vector_3', 'system', 'vector', 'id', 'offset_2', 'offset_1', 'equipment', 'offset', 'vector_1', 'rotation_axis', 'rotation', 'key'} 704s Projecting through following datanames from goniometer_axis to axis{'offset', 'vector', 'type'} 704s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 704s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 704s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 704s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 704s Reverse filter: Updating _axis.offset: was [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 704s Reverse filter: Updating _axis.vector: was [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 704s Reverse filter: Updating _axis.type: was ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 704s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 704s Now storing {'_axis.key': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']], '_axis.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 704s Adding _axis.key, found pre-existing names: [] 704s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 704s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 704s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 704s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key']} 704s Adding _axis.vector, found pre-existing names: ['_axis.key'] 704s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 704s _axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']] 704s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector']} 704s Adding _axis.type, found pre-existing names: ['_axis.key', '_axis.vector'] 704s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 704s _axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'] 704s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type']} 704s Adding _axis.offset, found pre-existing names: ['_axis.key', '_axis.vector', '_axis.type'] 704s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 704s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']] 704s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type', '_axis.offset']} 704s Adding _axis.equipment, found pre-existing names: ['_axis.key', '_axis.vector', '_axis.offset', '_axis.type'] 704s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 704s _axis.equipment: is_value False provide_value False value ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer'] 708s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type', '_axis.offset', '_axis.equipment']} 708s Fixing item order for ['_axis.key'] 708s **Tried pullbacks, obtained for axis {'_axis.key': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']], '_axis.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 708s Set _axis.key to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 708s q ends up as:[['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 708s CIF_CORE3.0.06 is a DDLm dictionary 708s Import mode All applied to following frames 709s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 709s TEMPL_ATTR1.4.08 is a DDLm dictionary 709s Import mode All applied to following frames 709s [] 709s Loopable cats:[] 709s Expansion list:{} 709s Expansion cat/obj values: {} 709s Keys for categories{} 709s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 709s COM_VAL1.4.05 is a DDLm dictionary 709s Import mode All applied to following frames 709s [] 709s Loopable cats:[] 709s Expansion list:{} 709s Expansion cat/obj values: {} 709s Keys for categories{} 709s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 709s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 709s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 710s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 710s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 710s Doing full dictionary initialisation 710s Target id: _exptl_crystal_face.hkl 710s Found explicit loop category alias: f for exptl_crystal_face 710s Target id: _space_group_symop.seitz_matrix 710s Target id: _geom_bond.distance 710s Found explicit loop category alias: b for geom_bond 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Target id: atom_type 710s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 710s typelist = list() 710s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_atom_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range1 = range(len(ciffile[__pycitems[0]])) 710s for __pi1 in __loop_range1: 710s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 710s if type not in typelist: 710s typelist = drel_runtime.aug_append(typelist,type) 710s 710s 710s 710s for type in copy(typelist): 710s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 710s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 710s 710s 710s 710s Target id: _atom_sites_fract_transform.vector 710s Found explicit loop category alias: t for atom_sites_fract_transform 710s Target id: _display_colour.rgb 710s Found explicit loop category alias: c for display_colour 710s Target id: _diffrn_reflns.limit_max 710s Found explicit loop category alias: t for diffrn_reflns 710s Target id: _geom_hbond.distance_da 710s Found explicit loop category alias: g for geom_hbond 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Target id: _reflns.limit_max 710s Found explicit loop category alias: t for reflns 710s Target id: _atom_site_aniso.matrix_b 710s Found explicit loop category alias: a for atom_site_aniso 710s Target id: _refln.intensity_calc 710s Target id: _refln.f_squared_meas_su 710s Target id: _atom_type.number_in_cell 710s Found explicit loop category alias: t for atom_type 710s Target id: _space_group_symop.rt 710s Target id: _space_group_symop.r 710s Target id: _cell.volume 710s Found explicit loop category alias: c for cell 710s Target id: _exptl_crystal.colour 710s Target id: _space_group.multiplicity 710s Target id: geom_torsion 710s Syntax error at position 1410, line 137074 token =, value = 710s Surrounding text: .atom_site_label_1 = m1.label 710s .atom_site_label_2 *= m2.label 710s .atom_site_label_3 = m3.label 710s 710s Syntax error in method for geom_torsion; leaving as is 710s ("", 'SyntaxError()') 710s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 710s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 710s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 710s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 710s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 710s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 710s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 710s tok = call_errorfunc(self.errorfunc, errtoken, self) 710s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 710s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 710s r = errorfunc(token) 710s ^^^^^^^^^^^^^^^^ 710s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 710s raise SyntaxError 710s None 710s Target id: geom_contact 710s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 710s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_model_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range1 = range(len(ciffile[__pycitems[0]])) 710s for __pi1 in __loop_range1: 710s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 710s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 710s 710s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_model_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range2 = range(len(ciffile[__pycitems[0]])) 710s for __pi2 in __loop_range2: 710s if ciffile["_model_site.symop"][__pi2]!='1_555': 710s continue 710s 710s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 710s 710s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 710s 710s label = ciffile["_model_site.label"][__pi2] 710s 710s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_space_group_symop.id'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range3 = range(len(ciffile[__pycitems[0]])) 710s for ns in __loop_range3: 710s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 710s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 710s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 710s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 710s tran = list( StarList([i,j,k])) 710s bxyz = drel_runtime.drel_add(axyz,tran) 710s 710s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 710s 710s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 710s 710s if dradc: 710s continue 710s 710s 710s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 710s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 710s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 710s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 710s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 710s 710s 710s 710s 710s 710s 710s 710s 710s 710s 710s 710s 710s Target id: _atom_site_aniso.type_symbol 710s Target id: _atom_site.type_symbol 710s Target id: _refine_diff.density_min 710s Target id: _atom_sites_cartn_transform.mat_13 710s Target id: _geom_hbond.angle_dha 710s Found explicit loop category alias: a for geom_hbond 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Target id: _atom_type_scat.cromer_mann_coeffs 710s Found explicit loop category alias: t for atom_type_scat 710s Target id: _model_site.radius_contact 710s Found explicit loop category alias: m for model_site 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_type 710s Target id: _atom_sites_cartn_transform.vector 710s Target id: _cell.reciprocal_angle_alpha 710s Found explicit loop category alias: c for cell 710s Target id: _cell.reciprocal_vector_b 710s Found explicit loop category alias: c for cell 710s Target id: _model_site.type_symbol 710s Target id: _refine_ls.f_calc_precision 710s Target id: _model_site.adp_eigen_system 710s Target id: _cell.reciprocal_orthogonal_matrix 710s Target id: _refine_diff.density_rms 710s Target id: _atom_sites_cartn_transform.mat_33 710s Target id: _atom_sites_cartn_transform.matrix 710s Target id: _cell.reciprocal_angle_gamma 710s Found explicit loop category alias: c for cell 710s Target id: _refln.f_squared_meas 710s Target id: _refln.b_meas 710s Target id: _reflns_shell.d_res_limits 710s Found explicit loop category alias: s for reflns_shell 710s Target id: _cell.vector_c 710s Target id: _space_group_symop.t 710s Target id: _atom_sites_fract_transform.matrix 710s Found explicit loop category alias: a for atom_sites_fract_transform 710s Target id: _refine_diff.density_max 710s Target id: _diffrn_orient_matrix.ubij 710s Found explicit loop category alias: o for diffrn_orient_matrix 710s Target id: _cell.metric_tensor 710s Found explicit loop category alias: c for cell 710s Target id: _diffrn_standard_refln.hkl 710s Found explicit loop category alias: d for diffrn_standard_refln 710s Target id: _atom_site.site_symmetry_multiplicity 710s Found explicit loop category alias: a for atom_site 710s Target id: _refln.hkl 710s Found explicit loop category alias: r for refln 710s Target id: _atom_sites_cartn_transform.mat_22 710s Target id: _refln.a_meas 710s Target id: _model_site.radius_bond 710s Found explicit loop category alias: m for model_site 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_type 710s Target id: _cell.orthogonal_matrix 710s Found explicit loop category alias: c for cell 710s Target id: _refln.sin_theta_over_lambda 710s Found explicit loop category alias: r for refln 710s Target id: _atom_type_scat.dispersion_real 710s Found explicit loop category alias: q for atom_type_scat 710s Target id: _cell.reciprocal_vector_a 710s Found explicit loop category alias: c for cell 710s Target id: geom_bond 710s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 710s dmin = ciffile['_geom.bond_distance_min'] 710s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_model_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range1 = range(len(ciffile[__pycitems[0]])) 710s for i in __loop_range1: 710s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 710s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_model_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range2 = range(len(ciffile[__pycitems[0]])) 710s for j in __loop_range2: 710s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 710s continue 710s 710s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 710s 710s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 710s continue 710s 710s 710s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 710s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 710s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 710s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 710s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 710s 710s 710s 710s 710s 710s 710s Target id: _refln.b_calc 710s Target id: _geom_hbond.distance_dh 710s Found explicit loop category alias: g for geom_hbond 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Target id: _atom_site.fract_xyz 710s Found explicit loop category alias: a for atom_site 710s Target id: _geom_hbond.distance_ha 710s Found explicit loop category alias: g for geom_hbond 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Target id: _refln.f_complex 710s Found explicit loop category alias: r for refln 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_type_scat 710s Target id: _cell.atomic_mass 710s Target id: _cell.convert_uiso_to_uij 710s Found explicit loop category alias: c for cell 710s Target id: _atom_type_scat.hi_ang_fox_coeffs 710s Found explicit loop category alias: t for atom_type_scat 710s Target id: _atom_sites_cartn_transform.mat_21 710s Target id: _refln.phase_calc 710s Target id: _atom_sites_cartn_transform.mat_12 710s Target id: _exptl_crystal.density_diffrn 710s Target id: _model_site.adp_matrix_beta 710s Found explicit loop category alias: m for model_site 710s Set sub_subject to atom_site 710s Set sub_subject to space_group_symop 710s Target id: _diffrn_reflns_transf_matrix.tij 710s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 710s Target id: geom_angle 710s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 710s dmin = ciffile['_geom.bond_distance_min'] 710s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_model_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range1 = range(len(ciffile[__pycitems[0]])) 710s for i in __loop_range1: 710s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 710s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_model_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range2 = range(len(ciffile[__pycitems[0]])) 710s for j in __loop_range2: 710s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 710s continue 710s 710s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 710s 710s d1 = numpy.linalg.norm( v1) 710s 710s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 710s continue 710s 710s 710s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 710s 710s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_model_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range3 = range(len(ciffile[__pycitems[0]])) 710s __loop_range3 = [a for a in __loop_range3 if a > j] 710s for k in __loop_range3: 710s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 710s continue 710s 710s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 710s 710s d2 = numpy.linalg.norm( v2) 710s 710s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 710s continue 710s 710s 710s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 710s 710s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 710s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 710s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 710s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 710s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 710s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 710s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 710s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 710s 710s 710s 710s 710s 710s 710s 710s 710s Target id: _atom_type_scat.dispersion 710s Found explicit loop category alias: s for atom_type_scat 710s Target id: _cell.reciprocal_length_a 710s Target id: _diffrn_reflns.limit_min 710s Found explicit loop category alias: t for diffrn_reflns 710s Target id: _geom_contact.distance 710s Found explicit loop category alias: c for geom_contact 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Target id: _geom_angle.value 710s Found explicit loop category alias: a for geom_angle 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Target id: _reflns.limit_min 710s Found explicit loop category alias: t for reflns 710s Target id: _diffrn_orient_refln.hkl 710s Found explicit loop category alias: a for diffrn_orient_refln 710s Target id: _model_site.fract_xyz 710s Found explicit loop category alias: m for model_site 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Target id: _refln.f_meas 710s Target id: _diffrn_refln.hkl 710s Found explicit loop category alias: a for diffrn_refln 710s Target id: _cell.vector_a 710s Target id: _refln.a_calc 710s Target id: _atom_site_aniso.matrix_u 710s Found explicit loop category alias: a for atom_site_aniso 710s Target id: _space_group.crystal_system 710s Target id: _cell.convert_uij_to_betaij 710s Found explicit loop category alias: c for cell 710s Target id: _refln.f_squared_calc 710s Target id: _atom_sites_cartn_transform.mat_31 710s Target id: _cell.reciprocal_vector_c 710s Found explicit loop category alias: c for cell 710s Target id: _refln.f_meas_su 710s Target id: _cell.vector_b 710s Target id: _atom_sites_cartn_transform.mat_23 710s Target id: _atom_site.tensor_beta 710s Found explicit loop category alias: a for atom_site 710s Target id: _atom_sites_cartn_transform.mat_32 710s Target id: _atom_type.radius_contact 710s Target id: _refln.f_calc 710s Target id: _cell.reciprocal_length_c 710s Target id: _atom_type_scat.dispersion_imag 710s Found explicit loop category alias: q for atom_type_scat 710s Target id: model_site 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_type 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_type 710s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 710s atomlist = list() 710s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_atom_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range1 = range(len(ciffile[__pycitems[0]])) 710s for __pi1 in __loop_range1: 710s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 710s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 710s 710s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 710s 710s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 710s 710s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 710s 710s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 710s 710s 710s molelist = list() 710s dmin = ciffile['_geom.bond_distance_min'] 710s m = 0 710s n = 0 710s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 710s if m1!=0: 710s continue 710s 710s m = drel_runtime.aug_add(m,1) 710s 710s n = drel_runtime.aug_add(n,1) 710s 710s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 710s 710s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 710s 710s while True: 710s connect = "no" 710s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 710s if m2!=m: 710s continue 710s 710s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 710s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 710s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_space_group_symop.id'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range2 = range(len(ciffile[__pycitems[0]])) 710s for ns in __loop_range2: 710s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 710s bxyz,tran = Closest( axyz,a2,ciffile) 710s 710s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 710s 710s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 710s 710s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 712s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 712s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 712s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 712s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 712s def SeitzFromJones (j,ciffile): 712s joneschrs = "123456xyz/,+- " 712s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 712s 712s axis = 0 712s 712s sign = 1 712s 712s inum = 0 712s 712s for i in range(0,numpy.subtract(len( j),1)+1,1): 712s c = j[i] 712s if c not in joneschrs: 712s print( 'illegal char in symmetry xyz') 712s 712s 712s if c==' ': 712s continue 712s 712s 712s if c==',': 712s axis = drel_runtime.aug_add(axis,1) 712s inum = 0 712s 712s sign = 1 712s 712s 712s elif c=='+': 712s sign = drel_runtime.drel_dot(+1,1) 712s 712s elif c=='-': 712s sign = drel_runtime.drel_dot(-1,1) 712s 712s elif c=='x': 712s s[axis,0] = sign 712s 712s elif c=='y': 712s s[axis,1] = sign 712s 712s elif c=='z': 712s s[axis,2] = sign 712s 712s else: 712s if inum==0: 712s m = int( c) 712s 712s if inum==1 and c!='/': 712s print( 'illegal num in symmetry xyz') 712s 712s 712s if inum==2: 712s n = int( c) 712s if n==5: 712s print( 'illegal translation in symmetry xyz') 712s 712s 712s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 712s 712s sign = 1 712s 712s 712s 712s inum = drel_runtime.aug_add(inum,1) 712s 712s 712s 712s 712s 712s SeitzFromJones = s 712s 712s 712s return SeitzFromJones 712s 712s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 712s def SymLat (s,ciffile): 712s if s[0]==' ': 712s v = StarList([5,5,5]) 712s 712s else: 712s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 712s 712s SymLat = numpy.subtract(v,5) 712s 712s 712s return SymLat 712s 712s Set sub_subject to space_group_symop 712s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 712s def SymEquiv (c,x,ciffile): 712s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 712s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 712s 712s 712s return SymEquiv 712s 712s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 712s def AtomType (s,ciffile): 712s m = len( s) 712s n = 1 712s 712s if m>1 and s[1] not in '0123456789': 712s n = 2 712s 712s 712s if m>2 and s[2] in '+-': 712s n = 3 712s 712s 712s if m>3 and s[3] in '+-': 712s n = 4 712s 712s 712s AtomType = s[0:n] 712s 712s 712s return AtomType 712s 712s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 712s def Symop (n,t,ciffile): 712s d = drel_runtime.drel_add(t,5) 712s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 712s 712s 712s return Symop 712s 712s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 712s def Closest (v,w,ciffile): 712s d = numpy.subtract(v,w) 712s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 712s 712s Closest = list( [drel_runtime.drel_add(v,t),t]) 712s 712s 712s return Closest 712s 712s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 712s def SymKey (s,ciffile): 712s if s=='.': 712s n = 1 712s 712s else: 712s n = int( s[0]) 712s 712s SymKey = n 712s 712s 712s return SymKey 712s 712s demo_dic0.1.1 is a DDLm dictionary 712s Import mode All applied to following frames 712s [] 712s Loopable cats:['simple_data_axis', 'diffrn_scan_frame', 'array_structure', 'array_element_size', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'array_intensities', 'diffrn_detector_monolithic', 'axis', 'diffrn_data_frame', 'diffrn_scan_simple_frames', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'simple_array_axis', 'detector_axis', 'diffrn_scan_simple', 'array_data', 'diffrn_scan', 'goniometer_axis', 'diffrn_measurement', 'array_structure_list', 'diffrn_detector_element', 'diffrn_refln', 'diffrn_radiation', 'diffrn_scan_axis', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'full_frame'] 712s Expansion list:{} 712s Expansion cat/obj values: {} 712s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure': [['_array_structure.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'full_frame': [['_full_frame.id']]} 712s Doing full dictionary initialisation 712s Target id: simple_data_axis 712s Set sub_subject to diffrn_scan 712s Set sub_subject to full_frame 712s Set sub_subject to diffrn_scan_simple 712s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 712s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 712s print('names in cat = %s' % repr(__pyallitems)) 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('names in cat -> %s' % repr(__pycitems)) 712s if len(__pycitems)==0: 712s __pydummy = ciffile['_scan_array_data.scan_id'] 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('After category creation, names in cat ->' + repr(__pycitems)) 712s 712s __loop_range1 = range(len(ciffile[__pycitems[0]])) 712s for __pi1 in __loop_range1: 712s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 712s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 712s 712s frame_key = StarList([scan_id,one_frame_id]) 712s 712s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 712s 712s maxprec = 0 712s 712s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.axis_set_id'} 712s print('names in cat = %s' % repr(__pyallitems)) 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('names in cat -> %s' % repr(__pycitems)) 712s if len(__pycitems)==0: 712s __pydummy = ciffile['_array_structure_list.array_id'] 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('After category creation, names in cat ->' + repr(__pycitems)) 712s 712s __loop_range2 = range(len(ciffile[__pycitems[0]])) 712s for __pi2 in __loop_range2: 712s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 712s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 712s precedence = ciffile["_array_structure_list.precedence"][__pi2] 712s 712s maxprec = max( StarList([maxprec,precedence])) 712s 712s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 712s print('names in cat = %s' % repr(__pyallitems)) 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('names in cat -> %s' % repr(__pycitems)) 712s if len(__pycitems)==0: 712s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('After category creation, names in cat ->' + repr(__pycitems)) 712s 712s __loop_range3 = range(len(ciffile[__pycitems[0]])) 712s for __pi3 in __loop_range3: 712s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 712s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 712s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 712s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 712s 712s 712s 712s 712s 712s 712s 712s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 712s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 712s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 712s 712s 712s 712s 712s Target id: diffrn_scan_frame 712s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 712s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 712s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 712s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 712s 712s 712s 712s Target id: _full_frame.frame_id 712s Target id: scan_array_data 712s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 712s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 712s print('names in cat = %s' % repr(__pyallitems)) 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('names in cat -> %s' % repr(__pycitems)) 712s if len(__pycitems)==0: 712s __pydummy = ciffile['_'] 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('After category creation, names in cat ->' + repr(__pycitems)) 712s 712s __loop_range1 = range(len(ciffile[__pycitems[0]])) 712s for __pi1 in __loop_range1: 712s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 712s 712s 712s 712s Target id: _diffrn_scan.number_of_scanned_axes 712s Found explicit loop category alias: ds for diffrn_scan 712s Target id: _axis.vector[2] 712s Target id: _axis.vector[1] 712s Target id: _diffrn_detector.number_of_elements 712s Found explicit loop category alias: dd for diffrn_detector 712s Target id: _diffrn_scan_simple.axis_id 712s Found explicit loop category alias: dss for diffrn_scan_simple 712s Target id: _diffrn_scan_simple_frames.id 712s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 712s Target id: _diffrn_detector_element.key 712s Target id: _diffrn_scan.frame_id_start 712s Found explicit loop category alias: ds for diffrn_scan 712s Target id: _axis.vector[3] 712s Target id: diffrn_scan_simple_frames 712s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 712s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 712s print('names in cat = %s' % repr(__pyallitems)) 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('names in cat -> %s' % repr(__pycitems)) 712s if len(__pycitems)==0: 712s __pydummy = ciffile['_scan_array_data.scan_id'] 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('After category creation, names in cat ->' + repr(__pycitems)) 712s 712s __loop_range1 = range(len(ciffile[__pycitems[0]])) 712s for __pi1 in __loop_range1: 712s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 712s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 712s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 712s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 712s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 712s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 712s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 712s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 712s 712s 712s 712s 712s Target id: _simple_array_axis.offset_convention2 712s Found explicit loop category alias: saa for simple_array_axis 712s Target id: simple_array_axis 712s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 712s seen_sets = list() 712s seen_axes = list() 712s coupled_sets = list() 712s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 712s print('names in cat = %s' % repr(__pyallitems)) 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('names in cat -> %s' % repr(__pycitems)) 712s if len(__pycitems)==0: 712s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('After category creation, names in cat ->' + repr(__pycitems)) 712s 712s __loop_range1 = range(len(ciffile[__pycitems[0]])) 712s for __pi1 in __loop_range1: 712s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 712s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 712s 712s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 712s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 712s 712s else: 712s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 712s 712s 712s 712s coupled_axes = list() 712s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 712s print('names in cat = %s' % repr(__pyallitems)) 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('names in cat -> %s' % repr(__pycitems)) 712s if len(__pycitems)==0: 712s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('After category creation, names in cat ->' + repr(__pycitems)) 712s 712s __loop_range2 = range(len(ciffile[__pycitems[0]])) 712s for __pi2 in __loop_range2: 712s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 712s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 712s 712s 712s __pyallitems = {'_axis.vector_convention2', '_axis.equipment_component', '_axis.vector[2]', '_axis.key', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.id', '_axis.vector[3]', '_axis.offset[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset[3]', '_axis.offset_convention2', '_axis.offset', '_axis.vector', '_axis.type', '_axis.rotation', '_axis.offset[2]'} 712s print('names in cat = %s' % repr(__pyallitems)) 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('names in cat -> %s' % repr(__pycitems)) 712s if len(__pycitems)==0: 712s __pydummy = ciffile['_axis.id'] 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('After category creation, names in cat ->' + repr(__pycitems)) 712s 712s __loop_range2 = range(len(ciffile[__pycitems[0]])) 712s for __pi2 in __loop_range2: 712s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 712s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 712s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 712s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 712s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 712s 712s 712s 712s 712s Target id: _diffrn_scan.number_of_detectors 712s Target id: _diffrn_scan_axis.key 712s Target id: _diffrn_detector_monolithic_element.key 712s Target id: _full_frame.scan_id 712s Target id: _axis.key 712s Target id: array_data 712s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 712s __pyallitems = {'_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 712s print('names in cat = %s' % repr(__pyallitems)) 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('names in cat -> %s' % repr(__pycitems)) 712s if len(__pycitems)==0: 712s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 712s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 712s print('After category creation, names in cat ->' + repr(__pycitems)) 712s 712s __loop_range2 = range(len(ciffile[__pycitems[0]])) 712s for __pi2 in __loop_range2: 712s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 712s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 712s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 712s 712s 712s 712s 712s Target id: _axis.offset_convention2 712s Target id: _axis.vector 712s Target id: _diffrn_scan_frame.key 712s Target id: _full_frame.id 712s Target id: _axis.vector_convention2 712s Target id: _diffrn_data_frame.key 712s Found explicit loop category alias: ddf for diffrn_data_frame 712s Target id: _simple_array_axis.vector_convention2 712s Found explicit loop category alias: saa for simple_array_axis 712s Target id: _scan_array_data.array_data 712s Found explicit loop category alias: sad for scan_array_data 712s Set sub_subject to diffrn_scan 712s Set sub_subject to diffrn_scan_frame 712s Set sub_subject to full_frame 712s Set sub_subject to array_data 712s Target id: _axis.offset 712s Target id: _diffrn_data_frame.detector_element_key 712s Target id: _array_structure_list_axis.id 712s Target id: _array_structure_list.id 712s All recursive calls will set allow_defaults to False 712s Recursion watch: call stack: ['_diffrn_data_frame.key'] 712s Aliases for _diffrn_data_frame.key: [] 712s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 712s Using _full_frame.id to populate _diffrn_data_frame.key 712s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 712s Source dataname set: {'detector_element_id', 'array_id', 'id', 'detector_element_key', 'scan_id', 'frame_id', 'binary_id'} 712s Target dataname set: {'array_section_id', 'array_id', 'detector_element_id', 'details', 'id', 'detector_element_key', 'detector_id', 'center_fast', 'center_slow', 'scan_id', 'binary_id', 'center_units', 'key'} 712s Projecting through following datanames from full_frame to diffrn_data_frame{'array_id', 'detector_element_id', 'scan_id', 'binary_id'} 712s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 712s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 712s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 712s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 712s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 712s Adding _diffrn_data_frame.key, found pre-existing names: [] 712s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 712s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 712s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 712s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} 712s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key'] 712s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 712s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 712s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id']} 712s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 712s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 712s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 712s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id']} 712s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 712s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 712s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 716s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']} 716s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.key'] 716s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 716s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 716s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id']} 716s Fixing item order for ['_diffrn_data_frame.key'] 716s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 716s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 716s CIF_CORE3.0.06 is a DDLm dictionary 716s Import mode All applied to following frames 717s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 717s TEMPL_ATTR1.4.08 is a DDLm dictionary 717s Import mode All applied to following frames 717s [] 717s Loopable cats:[] 717s Expansion list:{} 717s Expansion cat/obj values: {} 717s Keys for categories{} 717s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 717s COM_VAL1.4.05 is a DDLm dictionary 717s Import mode All applied to following frames 717s [] 717s Loopable cats:[] 717s Expansion list:{} 717s Expansion cat/obj values: {} 717s Keys for categories{} 717s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 717s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 717s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 718s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 718s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 718s Doing full dictionary initialisation 718s Target id: _exptl_crystal_face.hkl 718s Found explicit loop category alias: f for exptl_crystal_face 718s Target id: _space_group_symop.seitz_matrix 718s Target id: _geom_bond.distance 718s Found explicit loop category alias: b for geom_bond 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Target id: atom_type 718s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 718s typelist = list() 718s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_atom_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range1 = range(len(ciffile[__pycitems[0]])) 718s for __pi1 in __loop_range1: 718s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 718s if type not in typelist: 718s typelist = drel_runtime.aug_append(typelist,type) 718s 718s 718s 718s for type in copy(typelist): 718s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 718s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 718s 718s 718s 718s Target id: _atom_sites_fract_transform.vector 718s Found explicit loop category alias: t for atom_sites_fract_transform 718s Target id: _display_colour.rgb 718s Found explicit loop category alias: c for display_colour 718s Target id: _diffrn_reflns.limit_max 718s Found explicit loop category alias: t for diffrn_reflns 718s Target id: _geom_hbond.distance_da 718s Found explicit loop category alias: g for geom_hbond 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Target id: _reflns.limit_max 718s Found explicit loop category alias: t for reflns 718s Target id: _atom_site_aniso.matrix_b 718s Found explicit loop category alias: a for atom_site_aniso 718s Target id: _refln.intensity_calc 718s Target id: _refln.f_squared_meas_su 718s Target id: _atom_type.number_in_cell 718s Found explicit loop category alias: t for atom_type 718s Target id: _space_group_symop.rt 718s Target id: _space_group_symop.r 718s Target id: _cell.volume 718s Found explicit loop category alias: c for cell 718s Target id: _exptl_crystal.colour 718s Target id: _space_group.multiplicity 718s Target id: geom_torsion 718s Syntax error at position 1410, line 143795 token =, value = 718s Surrounding text: .atom_site_label_1 = m1.label 718s .atom_site_label_2 *= m2.label 718s .atom_site_label_3 = m3.label 718s 718s Syntax error in method for geom_torsion; leaving as is 718s ("", 'SyntaxError()') 718s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 718s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 718s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 718s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 718s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 718s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 718s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 718s tok = call_errorfunc(self.errorfunc, errtoken, self) 718s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 718s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 718s r = errorfunc(token) 718s ^^^^^^^^^^^^^^^^ 718s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 718s raise SyntaxError 718s None 718s Target id: geom_contact 718s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 718s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_model_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range1 = range(len(ciffile[__pycitems[0]])) 718s for __pi1 in __loop_range1: 718s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 718s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 718s 718s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_model_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range2 = range(len(ciffile[__pycitems[0]])) 718s for __pi2 in __loop_range2: 718s if ciffile["_model_site.symop"][__pi2]!='1_555': 718s continue 718s 718s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 718s 718s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 718s 718s label = ciffile["_model_site.label"][__pi2] 718s 718s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_space_group_symop.id'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range3 = range(len(ciffile[__pycitems[0]])) 718s for ns in __loop_range3: 718s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 718s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 718s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 718s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 718s tran = list( StarList([i,j,k])) 718s bxyz = drel_runtime.drel_add(axyz,tran) 718s 718s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 718s 718s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 718s 718s if dradc: 718s continue 718s 718s 718s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 718s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 718s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 718s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 718s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 718s 718s 718s 718s 718s 718s 718s 718s 718s 718s 718s 718s 718s Target id: _atom_site_aniso.type_symbol 718s Target id: _atom_site.type_symbol 718s Target id: _refine_diff.density_min 718s Target id: _atom_sites_cartn_transform.mat_13 718s Target id: _geom_hbond.angle_dha 718s Found explicit loop category alias: a for geom_hbond 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Target id: _atom_type_scat.cromer_mann_coeffs 718s Found explicit loop category alias: t for atom_type_scat 718s Target id: _model_site.radius_contact 718s Found explicit loop category alias: m for model_site 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_type 718s Target id: _atom_sites_cartn_transform.vector 718s Target id: _cell.reciprocal_angle_alpha 718s Found explicit loop category alias: c for cell 718s Target id: _cell.reciprocal_vector_b 718s Found explicit loop category alias: c for cell 718s Target id: _model_site.type_symbol 718s Target id: _refine_ls.f_calc_precision 718s Target id: _model_site.adp_eigen_system 718s Target id: _cell.reciprocal_orthogonal_matrix 718s Target id: _refine_diff.density_rms 718s Target id: _atom_sites_cartn_transform.mat_33 718s Target id: _atom_sites_cartn_transform.matrix 718s Target id: _cell.reciprocal_angle_gamma 718s Found explicit loop category alias: c for cell 718s Target id: _refln.f_squared_meas 718s Target id: _refln.b_meas 718s Target id: _reflns_shell.d_res_limits 718s Found explicit loop category alias: s for reflns_shell 718s Target id: _cell.vector_c 718s Target id: _space_group_symop.t 718s Target id: _atom_sites_fract_transform.matrix 718s Found explicit loop category alias: a for atom_sites_fract_transform 718s Target id: _refine_diff.density_max 718s Target id: _diffrn_orient_matrix.ubij 718s Found explicit loop category alias: o for diffrn_orient_matrix 718s Target id: _cell.metric_tensor 718s Found explicit loop category alias: c for cell 718s Target id: _diffrn_standard_refln.hkl 718s Found explicit loop category alias: d for diffrn_standard_refln 718s Target id: _atom_site.site_symmetry_multiplicity 718s Found explicit loop category alias: a for atom_site 718s Target id: _refln.hkl 718s Found explicit loop category alias: r for refln 718s Target id: _atom_sites_cartn_transform.mat_22 718s Target id: _refln.a_meas 718s Target id: _model_site.radius_bond 718s Found explicit loop category alias: m for model_site 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_type 718s Target id: _cell.orthogonal_matrix 718s Found explicit loop category alias: c for cell 718s Target id: _refln.sin_theta_over_lambda 718s Found explicit loop category alias: r for refln 718s Target id: _atom_type_scat.dispersion_real 718s Found explicit loop category alias: q for atom_type_scat 718s Target id: _cell.reciprocal_vector_a 718s Found explicit loop category alias: c for cell 718s Target id: geom_bond 718s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 718s dmin = ciffile['_geom.bond_distance_min'] 718s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_model_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range1 = range(len(ciffile[__pycitems[0]])) 718s for i in __loop_range1: 718s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 718s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_model_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range2 = range(len(ciffile[__pycitems[0]])) 718s for j in __loop_range2: 718s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 718s continue 718s 718s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 718s 718s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 718s continue 718s 718s 718s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 718s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 718s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 718s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 718s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 718s 718s 718s 718s 718s 718s 718s Target id: _refln.b_calc 718s Target id: _geom_hbond.distance_dh 718s Found explicit loop category alias: g for geom_hbond 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Target id: _atom_site.fract_xyz 718s Found explicit loop category alias: a for atom_site 718s Target id: _geom_hbond.distance_ha 718s Found explicit loop category alias: g for geom_hbond 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Target id: _refln.f_complex 718s Found explicit loop category alias: r for refln 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_type_scat 718s Target id: _cell.atomic_mass 718s Target id: _cell.convert_uiso_to_uij 718s Found explicit loop category alias: c for cell 718s Target id: _atom_type_scat.hi_ang_fox_coeffs 718s Found explicit loop category alias: t for atom_type_scat 718s Target id: _atom_sites_cartn_transform.mat_21 718s Target id: _refln.phase_calc 718s Target id: _atom_sites_cartn_transform.mat_12 718s Target id: _exptl_crystal.density_diffrn 718s Target id: _model_site.adp_matrix_beta 718s Found explicit loop category alias: m for model_site 718s Set sub_subject to atom_site 718s Set sub_subject to space_group_symop 718s Target id: _diffrn_reflns_transf_matrix.tij 718s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 718s Target id: geom_angle 718s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 718s dmin = ciffile['_geom.bond_distance_min'] 718s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_model_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range1 = range(len(ciffile[__pycitems[0]])) 718s for i in __loop_range1: 718s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 718s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_model_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range2 = range(len(ciffile[__pycitems[0]])) 718s for j in __loop_range2: 718s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 718s continue 718s 718s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 718s 718s d1 = numpy.linalg.norm( v1) 718s 718s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 718s continue 718s 718s 718s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 718s 718s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_model_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range3 = range(len(ciffile[__pycitems[0]])) 718s __loop_range3 = [a for a in __loop_range3 if a > j] 718s for k in __loop_range3: 718s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 718s continue 718s 718s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 718s 718s d2 = numpy.linalg.norm( v2) 718s 718s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 718s continue 718s 718s 718s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 718s 718s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 718s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 718s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 718s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 718s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 718s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 718s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 718s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 718s 718s 718s 718s 718s 718s 718s 718s 718s Target id: _atom_type_scat.dispersion 718s Found explicit loop category alias: s for atom_type_scat 718s Target id: _cell.reciprocal_length_a 718s Target id: _diffrn_reflns.limit_min 718s Found explicit loop category alias: t for diffrn_reflns 718s Target id: _geom_contact.distance 718s Found explicit loop category alias: c for geom_contact 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Target id: _geom_angle.value 718s Found explicit loop category alias: a for geom_angle 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Target id: _reflns.limit_min 718s Found explicit loop category alias: t for reflns 718s Target id: _diffrn_orient_refln.hkl 718s Found explicit loop category alias: a for diffrn_orient_refln 718s Target id: _model_site.fract_xyz 718s Found explicit loop category alias: m for model_site 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Target id: _refln.f_meas 718s Target id: _diffrn_refln.hkl 718s Found explicit loop category alias: a for diffrn_refln 718s Target id: _cell.vector_a 718s Target id: _refln.a_calc 718s Target id: _atom_site_aniso.matrix_u 718s Found explicit loop category alias: a for atom_site_aniso 718s Target id: _space_group.crystal_system 718s Target id: _cell.convert_uij_to_betaij 718s Found explicit loop category alias: c for cell 718s Target id: _refln.f_squared_calc 718s Target id: _atom_sites_cartn_transform.mat_31 718s Target id: _cell.reciprocal_vector_c 718s Found explicit loop category alias: c for cell 718s Target id: _refln.f_meas_su 718s Target id: _cell.vector_b 718s Target id: _atom_sites_cartn_transform.mat_23 718s Target id: _atom_site.tensor_beta 718s Found explicit loop category alias: a for atom_site 718s Target id: _atom_sites_cartn_transform.mat_32 718s Target id: _atom_type.radius_contact 718s Target id: _refln.f_calc 718s Target id: _cell.reciprocal_length_c 718s Target id: _atom_type_scat.dispersion_imag 718s Found explicit loop category alias: q for atom_type_scat 718s Target id: model_site 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_type 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_type 718s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 718s atomlist = list() 718s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_atom_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range1 = range(len(ciffile[__pycitems[0]])) 718s for __pi1 in __loop_range1: 718s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 718s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 718s 718s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 718s 718s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 718s 718s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 718s 718s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 718s 718s 718s molelist = list() 718s dmin = ciffile['_geom.bond_distance_min'] 718s m = 0 718s n = 0 718s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 718s if m1!=0: 718s continue 718s 718s m = drel_runtime.aug_add(m,1) 718s 718s n = drel_runtime.aug_add(n,1) 718s 718s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 718s 718s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 718s 718s while True: 718s connect = "no" 718s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 718s if m2!=m: 718s continue 718s 718s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 718s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 718s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_space_group_symop.id'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range2 = range(len(ciffile[__pycitems[0]])) 718s for ns in __loop_range2: 718s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 718s bxyz,tran = Closest( axyz,a2,ciffile) 718s 718s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 718s 718s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 718s 718s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 720s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 720s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 720s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 720s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 720s def SeitzFromJones (j,ciffile): 720s joneschrs = "123456xyz/,+- " 720s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 720s 720s axis = 0 720s 720s sign = 1 720s 720s inum = 0 720s 720s for i in range(0,numpy.subtract(len( j),1)+1,1): 720s c = j[i] 720s if c not in joneschrs: 720s print( 'illegal char in symmetry xyz') 720s 720s 720s if c==' ': 720s continue 720s 720s 720s if c==',': 720s axis = drel_runtime.aug_add(axis,1) 720s inum = 0 720s 720s sign = 1 720s 720s 720s elif c=='+': 720s sign = drel_runtime.drel_dot(+1,1) 720s 720s elif c=='-': 720s sign = drel_runtime.drel_dot(-1,1) 720s 720s elif c=='x': 720s s[axis,0] = sign 720s 720s elif c=='y': 720s s[axis,1] = sign 720s 720s elif c=='z': 720s s[axis,2] = sign 720s 720s else: 720s if inum==0: 720s m = int( c) 720s 720s if inum==1 and c!='/': 720s print( 'illegal num in symmetry xyz') 720s 720s 720s if inum==2: 720s n = int( c) 720s if n==5: 720s print( 'illegal translation in symmetry xyz') 720s 720s 720s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 720s 720s sign = 1 720s 720s 720s 720s inum = drel_runtime.aug_add(inum,1) 720s 720s 720s 720s 720s 720s SeitzFromJones = s 720s 720s 720s return SeitzFromJones 720s 720s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 720s def SymLat (s,ciffile): 720s if s[0]==' ': 720s v = StarList([5,5,5]) 720s 720s else: 720s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 720s 720s SymLat = numpy.subtract(v,5) 720s 720s 720s return SymLat 720s 720s Set sub_subject to space_group_symop 720s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 720s def SymEquiv (c,x,ciffile): 720s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 720s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 720s 720s 720s return SymEquiv 720s 720s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 720s def AtomType (s,ciffile): 720s m = len( s) 720s n = 1 720s 720s if m>1 and s[1] not in '0123456789': 720s n = 2 720s 720s 720s if m>2 and s[2] in '+-': 720s n = 3 720s 720s 720s if m>3 and s[3] in '+-': 720s n = 4 720s 720s 720s AtomType = s[0:n] 720s 720s 720s return AtomType 720s 720s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 720s def Symop (n,t,ciffile): 720s d = drel_runtime.drel_add(t,5) 720s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 720s 720s 720s return Symop 720s 720s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 720s def Closest (v,w,ciffile): 720s d = numpy.subtract(v,w) 720s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 720s 720s Closest = list( [drel_runtime.drel_add(v,t),t]) 720s 720s 720s return Closest 720s 720s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 720s def SymKey (s,ciffile): 720s if s=='.': 720s n = 1 720s 720s else: 720s n = int( s[0]) 720s 720s SymKey = n 720s 720s 720s return SymKey 720s 720s demo_dic0.1.1 is a DDLm dictionary 720s Import mode All applied to following frames 720s [] 720s Loopable cats:['simple_data_axis', 'diffrn_scan_frame', 'array_structure', 'array_element_size', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'array_intensities', 'diffrn_detector_monolithic', 'axis', 'diffrn_data_frame', 'diffrn_scan_simple_frames', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'simple_array_axis', 'detector_axis', 'diffrn_scan_simple', 'array_data', 'diffrn_scan', 'goniometer_axis', 'diffrn_measurement', 'array_structure_list', 'diffrn_detector_element', 'diffrn_refln', 'diffrn_radiation', 'diffrn_scan_axis', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'full_frame'] 720s Expansion list:{} 720s Expansion cat/obj values: {} 720s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure': [['_array_structure.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'full_frame': [['_full_frame.id']]} 720s Doing full dictionary initialisation 720s Target id: simple_data_axis 720s Set sub_subject to diffrn_scan 720s Set sub_subject to full_frame 720s Set sub_subject to diffrn_scan_simple 720s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 720s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 720s print('names in cat = %s' % repr(__pyallitems)) 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('names in cat -> %s' % repr(__pycitems)) 720s if len(__pycitems)==0: 720s __pydummy = ciffile['_scan_array_data.scan_id'] 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('After category creation, names in cat ->' + repr(__pycitems)) 720s 720s __loop_range1 = range(len(ciffile[__pycitems[0]])) 720s for __pi1 in __loop_range1: 720s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 720s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 720s 720s frame_key = StarList([scan_id,one_frame_id]) 720s 720s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 720s 720s maxprec = 0 720s 720s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.axis_set_id'} 720s print('names in cat = %s' % repr(__pyallitems)) 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('names in cat -> %s' % repr(__pycitems)) 720s if len(__pycitems)==0: 720s __pydummy = ciffile['_array_structure_list.array_id'] 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('After category creation, names in cat ->' + repr(__pycitems)) 720s 720s __loop_range2 = range(len(ciffile[__pycitems[0]])) 720s for __pi2 in __loop_range2: 720s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 720s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 720s precedence = ciffile["_array_structure_list.precedence"][__pi2] 720s 720s maxprec = max( StarList([maxprec,precedence])) 720s 720s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 720s print('names in cat = %s' % repr(__pyallitems)) 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('names in cat -> %s' % repr(__pycitems)) 720s if len(__pycitems)==0: 720s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('After category creation, names in cat ->' + repr(__pycitems)) 720s 720s __loop_range3 = range(len(ciffile[__pycitems[0]])) 720s for __pi3 in __loop_range3: 720s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 720s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 720s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 720s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 720s 720s 720s 720s 720s 720s 720s 720s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 720s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 720s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 720s 720s 720s 720s 720s Target id: diffrn_scan_frame 720s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 720s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 720s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 720s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 720s 720s 720s 720s Target id: _full_frame.frame_id 720s Target id: scan_array_data 720s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 720s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 720s print('names in cat = %s' % repr(__pyallitems)) 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('names in cat -> %s' % repr(__pycitems)) 720s if len(__pycitems)==0: 720s __pydummy = ciffile['_'] 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('After category creation, names in cat ->' + repr(__pycitems)) 720s 720s __loop_range1 = range(len(ciffile[__pycitems[0]])) 720s for __pi1 in __loop_range1: 720s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 720s 720s 720s 720s Target id: _diffrn_scan.number_of_scanned_axes 720s Found explicit loop category alias: ds for diffrn_scan 720s Target id: _axis.vector[2] 720s Target id: _axis.vector[1] 720s Target id: _diffrn_detector.number_of_elements 720s Found explicit loop category alias: dd for diffrn_detector 720s Target id: _diffrn_scan_simple.axis_id 720s Found explicit loop category alias: dss for diffrn_scan_simple 720s Target id: _diffrn_scan_simple_frames.id 720s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 720s Target id: _diffrn_detector_element.key 720s Target id: _diffrn_scan.frame_id_start 720s Found explicit loop category alias: ds for diffrn_scan 720s Target id: _axis.vector[3] 720s Target id: diffrn_scan_simple_frames 720s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 720s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 720s print('names in cat = %s' % repr(__pyallitems)) 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('names in cat -> %s' % repr(__pycitems)) 720s if len(__pycitems)==0: 720s __pydummy = ciffile['_scan_array_data.scan_id'] 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('After category creation, names in cat ->' + repr(__pycitems)) 720s 720s __loop_range1 = range(len(ciffile[__pycitems[0]])) 720s for __pi1 in __loop_range1: 720s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 720s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 720s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 720s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 720s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 720s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 720s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 720s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 720s 720s 720s 720s 720s Target id: _simple_array_axis.offset_convention2 720s Found explicit loop category alias: saa for simple_array_axis 720s Target id: simple_array_axis 720s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 720s seen_sets = list() 720s seen_axes = list() 720s coupled_sets = list() 720s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 720s print('names in cat = %s' % repr(__pyallitems)) 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('names in cat -> %s' % repr(__pycitems)) 720s if len(__pycitems)==0: 720s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('After category creation, names in cat ->' + repr(__pycitems)) 720s 720s __loop_range1 = range(len(ciffile[__pycitems[0]])) 720s for __pi1 in __loop_range1: 720s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 720s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 720s 720s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 720s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 720s 720s else: 720s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 720s 720s 720s 720s coupled_axes = list() 720s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 720s print('names in cat = %s' % repr(__pyallitems)) 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('names in cat -> %s' % repr(__pycitems)) 720s if len(__pycitems)==0: 720s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('After category creation, names in cat ->' + repr(__pycitems)) 720s 720s __loop_range2 = range(len(ciffile[__pycitems[0]])) 720s for __pi2 in __loop_range2: 720s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 720s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 720s 720s 720s __pyallitems = {'_axis.vector_convention2', '_axis.equipment_component', '_axis.vector[2]', '_axis.key', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.id', '_axis.vector[3]', '_axis.offset[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset[3]', '_axis.offset_convention2', '_axis.offset', '_axis.vector', '_axis.type', '_axis.rotation', '_axis.offset[2]'} 720s print('names in cat = %s' % repr(__pyallitems)) 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('names in cat -> %s' % repr(__pycitems)) 720s if len(__pycitems)==0: 720s __pydummy = ciffile['_axis.id'] 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('After category creation, names in cat ->' + repr(__pycitems)) 720s 720s __loop_range2 = range(len(ciffile[__pycitems[0]])) 720s for __pi2 in __loop_range2: 720s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 720s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 720s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 720s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 720s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 720s 720s 720s 720s 720s Target id: _diffrn_scan.number_of_detectors 720s Target id: _diffrn_scan_axis.key 720s Target id: _diffrn_detector_monolithic_element.key 720s Target id: _full_frame.scan_id 720s Target id: _axis.key 720s Target id: array_data 720s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 720s __pyallitems = {'_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 720s print('names in cat = %s' % repr(__pyallitems)) 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('names in cat -> %s' % repr(__pycitems)) 720s if len(__pycitems)==0: 720s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 720s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 720s print('After category creation, names in cat ->' + repr(__pycitems)) 720s 720s __loop_range2 = range(len(ciffile[__pycitems[0]])) 720s for __pi2 in __loop_range2: 720s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 720s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 720s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 720s 720s 720s 720s 720s Target id: _axis.offset_convention2 720s Target id: _axis.vector 720s Target id: _diffrn_scan_frame.key 720s Target id: _full_frame.id 720s Target id: _axis.vector_convention2 720s Target id: _diffrn_data_frame.key 720s Found explicit loop category alias: ddf for diffrn_data_frame 720s Target id: _simple_array_axis.vector_convention2 720s Found explicit loop category alias: saa for simple_array_axis 720s Target id: _scan_array_data.array_data 720s Found explicit loop category alias: sad for scan_array_data 720s Set sub_subject to diffrn_scan 720s Set sub_subject to diffrn_scan_frame 720s Set sub_subject to full_frame 720s Set sub_subject to array_data 720s Target id: _axis.offset 720s Target id: _diffrn_data_frame.detector_element_key 720s Target id: _array_structure_list_axis.id 720s Target id: _array_structure_list.id 720s All recursive calls will set allow_defaults to False 720s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 720s Aliases for _diffrn_data_frame.binary_id: [] 720s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 720s Using _full_frame.id to populate _diffrn_data_frame.key 720s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 720s Source dataname set: {'detector_element_id', 'array_id', 'id', 'detector_element_key', 'scan_id', 'frame_id', 'binary_id'} 720s Target dataname set: {'array_section_id', 'array_id', 'detector_element_id', 'details', 'id', 'detector_element_key', 'detector_id', 'center_fast', 'center_slow', 'scan_id', 'binary_id', 'center_units', 'key'} 720s Projecting through following datanames from full_frame to diffrn_data_frame{'array_id', 'detector_element_id', 'scan_id', 'binary_id'} 720s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 720s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 720s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 720s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 720s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 720s Adding _diffrn_data_frame.key, found pre-existing names: [] 720s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 720s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 720s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 720s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} 720s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key'] 720s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 720s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 720s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id']} 720s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 720s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 720s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 720s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id']} 720s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 720s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 720s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 724s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']} 724s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.key'] 724s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 724s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 724s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id']} 724s Fixing item order for ['_diffrn_data_frame.key'] 724s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 724s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 724s CIF_CORE3.0.06 is a DDLm dictionary 724s Import mode All applied to following frames 725s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 725s TEMPL_ATTR1.4.08 is a DDLm dictionary 725s Import mode All applied to following frames 725s [] 725s Loopable cats:[] 725s Expansion list:{} 725s Expansion cat/obj values: {} 725s Keys for categories{} 725s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 725s COM_VAL1.4.05 is a DDLm dictionary 725s Import mode All applied to following frames 725s [] 725s Loopable cats:[] 725s Expansion list:{} 725s Expansion cat/obj values: {} 725s Keys for categories{} 725s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 725s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 725s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 726s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 726s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 726s Doing full dictionary initialisation 726s Target id: _exptl_crystal_face.hkl 726s Found explicit loop category alias: f for exptl_crystal_face 726s Target id: _space_group_symop.seitz_matrix 726s Target id: _geom_bond.distance 726s Found explicit loop category alias: b for geom_bond 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_site 726s Target id: atom_type 726s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 726s typelist = list() 726s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 726s print('names in cat = %s' % repr(__pyallitems)) 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('names in cat -> %s' % repr(__pycitems)) 726s if len(__pycitems)==0: 726s __pydummy = ciffile['_atom_site.label'] 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('After category creation, names in cat ->' + repr(__pycitems)) 726s 726s __loop_range1 = range(len(ciffile[__pycitems[0]])) 726s for __pi1 in __loop_range1: 726s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 726s if type not in typelist: 726s typelist = drel_runtime.aug_append(typelist,type) 726s 726s 726s 726s for type in copy(typelist): 726s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 726s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 726s 726s 726s 726s Target id: _atom_sites_fract_transform.vector 726s Found explicit loop category alias: t for atom_sites_fract_transform 726s Target id: _display_colour.rgb 726s Found explicit loop category alias: c for display_colour 726s Target id: _diffrn_reflns.limit_max 726s Found explicit loop category alias: t for diffrn_reflns 726s Target id: _geom_hbond.distance_da 726s Found explicit loop category alias: g for geom_hbond 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_site 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_site 726s Target id: _reflns.limit_max 726s Found explicit loop category alias: t for reflns 726s Target id: _atom_site_aniso.matrix_b 726s Found explicit loop category alias: a for atom_site_aniso 726s Target id: _refln.intensity_calc 726s Target id: _refln.f_squared_meas_su 726s Target id: _atom_type.number_in_cell 726s Found explicit loop category alias: t for atom_type 726s Target id: _space_group_symop.rt 726s Target id: _space_group_symop.r 726s Target id: _cell.volume 726s Found explicit loop category alias: c for cell 726s Target id: _exptl_crystal.colour 726s Target id: _space_group.multiplicity 726s Target id: geom_torsion 726s Syntax error at position 1410, line 150516 token =, value = 726s Surrounding text: .atom_site_label_1 = m1.label 726s .atom_site_label_2 *= m2.label 726s .atom_site_label_3 = m3.label 726s 726s Syntax error in method for geom_torsion; leaving as is 726s ("", 'SyntaxError()') 726s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 726s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 726s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 726s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 726s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 726s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 726s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 726s tok = call_errorfunc(self.errorfunc, errtoken, self) 726s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 726s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 726s r = errorfunc(token) 726s ^^^^^^^^^^^^^^^^ 726s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 726s raise SyntaxError 726s None 726s Target id: geom_contact 726s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 726s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 726s print('names in cat = %s' % repr(__pyallitems)) 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('names in cat -> %s' % repr(__pycitems)) 726s if len(__pycitems)==0: 726s __pydummy = ciffile['_model_site.label'] 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('After category creation, names in cat ->' + repr(__pycitems)) 726s 726s __loop_range1 = range(len(ciffile[__pycitems[0]])) 726s for __pi1 in __loop_range1: 726s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 726s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 726s 726s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 726s print('names in cat = %s' % repr(__pyallitems)) 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('names in cat -> %s' % repr(__pycitems)) 726s if len(__pycitems)==0: 726s __pydummy = ciffile['_model_site.label'] 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('After category creation, names in cat ->' + repr(__pycitems)) 726s 726s __loop_range2 = range(len(ciffile[__pycitems[0]])) 726s for __pi2 in __loop_range2: 726s if ciffile["_model_site.symop"][__pi2]!='1_555': 726s continue 726s 726s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 726s 726s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 726s 726s label = ciffile["_model_site.label"][__pi2] 726s 726s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 726s print('names in cat = %s' % repr(__pyallitems)) 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('names in cat -> %s' % repr(__pycitems)) 726s if len(__pycitems)==0: 726s __pydummy = ciffile['_space_group_symop.id'] 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('After category creation, names in cat ->' + repr(__pycitems)) 726s 726s __loop_range3 = range(len(ciffile[__pycitems[0]])) 726s for ns in __loop_range3: 726s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 726s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 726s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 726s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 726s tran = list( StarList([i,j,k])) 726s bxyz = drel_runtime.drel_add(axyz,tran) 726s 726s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 726s 726s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 726s 726s if dradc: 726s continue 726s 726s 726s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 726s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 726s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 726s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 726s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 726s 726s 726s 726s 726s 726s 726s 726s 726s 726s 726s 726s 726s Target id: _atom_site_aniso.type_symbol 726s Target id: _atom_site.type_symbol 726s Target id: _refine_diff.density_min 726s Target id: _atom_sites_cartn_transform.mat_13 726s Target id: _geom_hbond.angle_dha 726s Found explicit loop category alias: a for geom_hbond 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_site 726s Target id: _atom_type_scat.cromer_mann_coeffs 726s Found explicit loop category alias: t for atom_type_scat 726s Target id: _model_site.radius_contact 726s Found explicit loop category alias: m for model_site 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_type 726s Target id: _atom_sites_cartn_transform.vector 726s Target id: _cell.reciprocal_angle_alpha 726s Found explicit loop category alias: c for cell 726s Target id: _cell.reciprocal_vector_b 726s Found explicit loop category alias: c for cell 726s Target id: _model_site.type_symbol 726s Target id: _refine_ls.f_calc_precision 726s Target id: _model_site.adp_eigen_system 726s Target id: _cell.reciprocal_orthogonal_matrix 726s Target id: _refine_diff.density_rms 726s Target id: _atom_sites_cartn_transform.mat_33 726s Target id: _atom_sites_cartn_transform.matrix 726s Target id: _cell.reciprocal_angle_gamma 726s Found explicit loop category alias: c for cell 726s Target id: _refln.f_squared_meas 726s Target id: _refln.b_meas 726s Target id: _reflns_shell.d_res_limits 726s Found explicit loop category alias: s for reflns_shell 726s Target id: _cell.vector_c 726s Target id: _space_group_symop.t 726s Target id: _atom_sites_fract_transform.matrix 726s Found explicit loop category alias: a for atom_sites_fract_transform 726s Target id: _refine_diff.density_max 726s Target id: _diffrn_orient_matrix.ubij 726s Found explicit loop category alias: o for diffrn_orient_matrix 726s Target id: _cell.metric_tensor 726s Found explicit loop category alias: c for cell 726s Target id: _diffrn_standard_refln.hkl 726s Found explicit loop category alias: d for diffrn_standard_refln 726s Target id: _atom_site.site_symmetry_multiplicity 726s Found explicit loop category alias: a for atom_site 726s Target id: _refln.hkl 726s Found explicit loop category alias: r for refln 726s Target id: _atom_sites_cartn_transform.mat_22 726s Target id: _refln.a_meas 726s Target id: _model_site.radius_bond 726s Found explicit loop category alias: m for model_site 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_type 726s Target id: _cell.orthogonal_matrix 726s Found explicit loop category alias: c for cell 726s Target id: _refln.sin_theta_over_lambda 726s Found explicit loop category alias: r for refln 726s Target id: _atom_type_scat.dispersion_real 726s Found explicit loop category alias: q for atom_type_scat 726s Target id: _cell.reciprocal_vector_a 726s Found explicit loop category alias: c for cell 726s Target id: geom_bond 726s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 726s dmin = ciffile['_geom.bond_distance_min'] 726s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 726s print('names in cat = %s' % repr(__pyallitems)) 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('names in cat -> %s' % repr(__pycitems)) 726s if len(__pycitems)==0: 726s __pydummy = ciffile['_model_site.label'] 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('After category creation, names in cat ->' + repr(__pycitems)) 726s 726s __loop_range1 = range(len(ciffile[__pycitems[0]])) 726s for i in __loop_range1: 726s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 726s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 726s print('names in cat = %s' % repr(__pyallitems)) 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('names in cat -> %s' % repr(__pycitems)) 726s if len(__pycitems)==0: 726s __pydummy = ciffile['_model_site.label'] 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('After category creation, names in cat ->' + repr(__pycitems)) 726s 726s __loop_range2 = range(len(ciffile[__pycitems[0]])) 726s for j in __loop_range2: 726s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 726s continue 726s 726s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 726s 726s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 726s continue 726s 726s 726s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 726s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 726s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 726s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 726s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 726s 726s 726s 726s 726s 726s 726s Target id: _refln.b_calc 726s Target id: _geom_hbond.distance_dh 726s Found explicit loop category alias: g for geom_hbond 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_site 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_site 726s Target id: _atom_site.fract_xyz 726s Found explicit loop category alias: a for atom_site 726s Target id: _geom_hbond.distance_ha 726s Found explicit loop category alias: g for geom_hbond 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_site 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_site 726s Target id: _refln.f_complex 726s Found explicit loop category alias: r for refln 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_type_scat 726s Target id: _cell.atomic_mass 726s Target id: _cell.convert_uiso_to_uij 726s Found explicit loop category alias: c for cell 726s Target id: _atom_type_scat.hi_ang_fox_coeffs 726s Found explicit loop category alias: t for atom_type_scat 726s Target id: _atom_sites_cartn_transform.mat_21 726s Target id: _refln.phase_calc 726s Target id: _atom_sites_cartn_transform.mat_12 726s Target id: _exptl_crystal.density_diffrn 726s Target id: _model_site.adp_matrix_beta 726s Found explicit loop category alias: m for model_site 726s Set sub_subject to atom_site 726s Set sub_subject to space_group_symop 726s Target id: _diffrn_reflns_transf_matrix.tij 726s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 726s Target id: geom_angle 726s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 726s dmin = ciffile['_geom.bond_distance_min'] 726s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 726s print('names in cat = %s' % repr(__pyallitems)) 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('names in cat -> %s' % repr(__pycitems)) 726s if len(__pycitems)==0: 726s __pydummy = ciffile['_model_site.label'] 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('After category creation, names in cat ->' + repr(__pycitems)) 726s 726s __loop_range1 = range(len(ciffile[__pycitems[0]])) 726s for i in __loop_range1: 726s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 726s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 726s print('names in cat = %s' % repr(__pyallitems)) 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('names in cat -> %s' % repr(__pycitems)) 726s if len(__pycitems)==0: 726s __pydummy = ciffile['_model_site.label'] 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('After category creation, names in cat ->' + repr(__pycitems)) 726s 726s __loop_range2 = range(len(ciffile[__pycitems[0]])) 726s for j in __loop_range2: 726s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 726s continue 726s 726s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 726s 726s d1 = numpy.linalg.norm( v1) 726s 726s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 726s continue 726s 726s 726s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 726s 726s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 726s print('names in cat = %s' % repr(__pyallitems)) 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('names in cat -> %s' % repr(__pycitems)) 726s if len(__pycitems)==0: 726s __pydummy = ciffile['_model_site.label'] 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('After category creation, names in cat ->' + repr(__pycitems)) 726s 726s __loop_range3 = range(len(ciffile[__pycitems[0]])) 726s __loop_range3 = [a for a in __loop_range3 if a > j] 726s for k in __loop_range3: 726s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 726s continue 726s 726s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 726s 726s d2 = numpy.linalg.norm( v2) 726s 726s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 726s continue 726s 726s 726s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 726s 726s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 726s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 726s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 726s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 726s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 726s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 726s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 726s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 726s 726s 726s 726s 726s 726s 726s 726s 726s Target id: _atom_type_scat.dispersion 726s Found explicit loop category alias: s for atom_type_scat 726s Target id: _cell.reciprocal_length_a 726s Target id: _diffrn_reflns.limit_min 726s Found explicit loop category alias: t for diffrn_reflns 726s Target id: _geom_contact.distance 726s Found explicit loop category alias: c for geom_contact 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_site 726s Target id: _geom_angle.value 726s Found explicit loop category alias: a for geom_angle 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_site 726s Target id: _reflns.limit_min 726s Found explicit loop category alias: t for reflns 726s Target id: _diffrn_orient_refln.hkl 726s Found explicit loop category alias: a for diffrn_orient_refln 726s Target id: _model_site.fract_xyz 726s Found explicit loop category alias: m for model_site 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_site 726s Target id: _refln.f_meas 726s Target id: _diffrn_refln.hkl 726s Found explicit loop category alias: a for diffrn_refln 726s Target id: _cell.vector_a 726s Target id: _refln.a_calc 726s Target id: _atom_site_aniso.matrix_u 726s Found explicit loop category alias: a for atom_site_aniso 726s Target id: _space_group.crystal_system 726s Target id: _cell.convert_uij_to_betaij 726s Found explicit loop category alias: c for cell 726s Target id: _refln.f_squared_calc 726s Target id: _atom_sites_cartn_transform.mat_31 726s Target id: _cell.reciprocal_vector_c 726s Found explicit loop category alias: c for cell 726s Target id: _refln.f_meas_su 726s Target id: _cell.vector_b 726s Target id: _atom_sites_cartn_transform.mat_23 726s Target id: _atom_site.tensor_beta 726s Found explicit loop category alias: a for atom_site 726s Target id: _atom_sites_cartn_transform.mat_32 726s Target id: _atom_type.radius_contact 726s Target id: _refln.f_calc 726s Target id: _cell.reciprocal_length_c 726s Target id: _atom_type_scat.dispersion_imag 726s Found explicit loop category alias: q for atom_type_scat 726s Target id: model_site 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_type 726s Found category used as item tag: subscribing 726s Set sub_subject to atom_type 726s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 726s atomlist = list() 726s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 726s print('names in cat = %s' % repr(__pyallitems)) 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('names in cat -> %s' % repr(__pycitems)) 726s if len(__pycitems)==0: 726s __pydummy = ciffile['_atom_site.label'] 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('After category creation, names in cat ->' + repr(__pycitems)) 726s 726s __loop_range1 = range(len(ciffile[__pycitems[0]])) 726s for __pi1 in __loop_range1: 726s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 726s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 726s 726s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 726s 726s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 726s 726s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 726s 726s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 726s 726s 726s molelist = list() 726s dmin = ciffile['_geom.bond_distance_min'] 726s m = 0 726s n = 0 726s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 726s if m1!=0: 726s continue 726s 726s m = drel_runtime.aug_add(m,1) 726s 726s n = drel_runtime.aug_add(n,1) 726s 726s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 726s 726s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 726s 726s while True: 726s connect = "no" 726s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 726s if m2!=m: 726s continue 726s 726s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 726s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 726s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 726s print('names in cat = %s' % repr(__pyallitems)) 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('names in cat -> %s' % repr(__pycitems)) 726s if len(__pycitems)==0: 726s __pydummy = ciffile['_space_group_symop.id'] 726s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 726s print('After category creation, names in cat ->' + repr(__pycitems)) 726s 726s __loop_range2 = range(len(ciffile[__pycitems[0]])) 726s for ns in __loop_range2: 726s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 726s bxyz,tran = Closest( axyz,a2,ciffile) 726s 726s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 726s 726s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 726s 726s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 727s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 727s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 727s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 727s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 727s def SeitzFromJones (j,ciffile): 727s joneschrs = "123456xyz/,+- " 727s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 727s 727s axis = 0 727s 727s sign = 1 727s 727s inum = 0 727s 727s for i in range(0,numpy.subtract(len( j),1)+1,1): 727s c = j[i] 727s if c not in joneschrs: 727s print( 'illegal char in symmetry xyz') 727s 727s 727s if c==' ': 727s continue 727s 727s 727s if c==',': 727s axis = drel_runtime.aug_add(axis,1) 727s inum = 0 727s 727s sign = 1 727s 727s 727s elif c=='+': 727s sign = drel_runtime.drel_dot(+1,1) 727s 727s elif c=='-': 727s sign = drel_runtime.drel_dot(-1,1) 727s 727s elif c=='x': 727s s[axis,0] = sign 727s 727s elif c=='y': 727s s[axis,1] = sign 727s 727s elif c=='z': 727s s[axis,2] = sign 727s 727s else: 727s if inum==0: 727s m = int( c) 727s 727s if inum==1 and c!='/': 727s print( 'illegal num in symmetry xyz') 727s 727s 727s if inum==2: 727s n = int( c) 727s if n==5: 727s print( 'illegal translation in symmetry xyz') 727s 727s 727s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 727s 727s sign = 1 727s 727s 727s 727s inum = drel_runtime.aug_add(inum,1) 727s 727s 727s 727s 727s 727s SeitzFromJones = s 727s 727s 727s return SeitzFromJones 727s 727s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 727s def SymLat (s,ciffile): 727s if s[0]==' ': 727s v = StarList([5,5,5]) 727s 727s else: 727s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 727s 727s SymLat = numpy.subtract(v,5) 727s 727s 727s return SymLat 727s 727s Set sub_subject to space_group_symop 727s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 727s def SymEquiv (c,x,ciffile): 727s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 727s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 727s 727s 727s return SymEquiv 727s 727s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 727s def AtomType (s,ciffile): 727s m = len( s) 727s n = 1 727s 727s if m>1 and s[1] not in '0123456789': 727s n = 2 727s 727s 727s if m>2 and s[2] in '+-': 727s n = 3 727s 727s 727s if m>3 and s[3] in '+-': 727s n = 4 727s 727s 727s AtomType = s[0:n] 727s 727s 727s return AtomType 727s 727s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 727s def Symop (n,t,ciffile): 727s d = drel_runtime.drel_add(t,5) 727s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 727s 727s 727s return Symop 727s 727s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 727s def Closest (v,w,ciffile): 727s d = numpy.subtract(v,w) 727s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 727s 727s Closest = list( [drel_runtime.drel_add(v,t),t]) 727s 727s 727s return Closest 727s 727s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 727s def SymKey (s,ciffile): 727s if s=='.': 727s n = 1 727s 727s else: 727s n = int( s[0]) 727s 727s SymKey = n 727s 727s 727s return SymKey 727s 727s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 727s _chemical_formula.weight: is_value False provide_value False value '132.07' 727s _cell.length_a: is_value False provide_value False value '11.520(12)' 727s _cell.length_b: is_value False provide_value False value '11.210(11)' 727s _cell.length_c: is_value False provide_value False value '4.920(5)' 727s _cell.angle_alpha: is_value False provide_value False value '90.00000' 727s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 727s _cell.angle_gamma: is_value False provide_value False value '90.00000' 727s _cell.volume: is_value False provide_value False value '635.3' 727s _cell.formula_units_z: is_value False provide_value False value '4' 727s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 727s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 727s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 727s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 727s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 727s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 730s ._atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 730s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 730s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 730s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 730s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 730s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 730s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 730s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 730s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 730s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 730s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 730s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 730s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 730s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 730s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 730s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 730s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 730s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 730s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 730s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 730s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 730s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 730s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 730s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 730s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 730s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 730s 730s _chemical_formula.sum 'C7 H6 O3' 730s _chemical_formula.weight 132.07 730s _symmetry.cell_setting monoclinic 730s _symmetry.space_group_name_H_M P_1_21/a_1 730s _symmetry_space_group_name_Hall -p_2yab 730s loop_ 730s _symmetry_equiv.pos_as_xyz 730s '+x,+y,+z' 730s '1/2-x,1/2+y,-z' 730s '-x,-y,-z' 730s '1/2+x,1/2-y,+z' 730s _cell.length_a 11.520(12) 730s _cell.length_b 11.210(11) 730s _cell.length_c 4.920(5) 730s _cell.angle_alpha 90.00000 730s _cell.angle_beta 90.8331(5) 730s _cell.angle_gamma 90.00000 730s _cell.volume 635.3 730s _cell.formula_units_Z 4 730s _exptl_crystal.density_diffrn 1.444 730s _exptl_crystal.density_meas 1.234 730s _diffrn_radiation.type 'Cu K\a' 730s loop_ 730s _diffrn_radiation_wavelength.id 730s _diffrn_radiation_wavelength.value 730s lambda1 1.5418 730s loop_ 730s _atom_type.symbol 730s _atom_type.oxidation_number 730s _atom_type.atomic_mass 730s _atom_type.number_in_cell 730s O 0 15.999 12 730s C 0 12.011 28 730s H 0 1.008 24 730s loop_ 730s _atom_type_scat.symbol 730s _atom_type_scat.dispersion_real 730s _atom_type_scat.dispersion_imag 730s _atom_type_scat.source 730s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 730s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 730s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 730s loop_ 730s _atom_site.label 730s _atom_site.fract_x 730s _atom_site.fract_y 730s _atom_site.fract_z 730s _atom_site.U_iso_or_equiv 730s _atom_site.adp_type 730s _atom_site.occupancy 730s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 730s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 730s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 730s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 730s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 730s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 730s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 730s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 730s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 730s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 730s loop_ 730s _atom_site_aniso.label 730s _atom_site_aniso.U_11 730s _atom_site_aniso.U_22 730s _atom_site_aniso.U_33 730s _atom_site_aniso.U_12 730s _atom_site_aniso.U_13 730s _atom_site_aniso.U_23 730s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 730s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 730s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 730s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 730s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 730s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 730s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 730s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 730s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 730s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 730s loop_ 730s _model_site.id 730s _model_site.adp_eigen_system 730s [o1 1_555] ? 730s [o2 1_555] ? 730s loop_ 730s _refln.index_h 730s _refln.index_k 730s _refln.index_l 730s _refln.F_meas 730s _refln.F_calc_xtal 730s 0 0 3 26.557 23.993 730s 0 1 1 33.109 32.058 730s 1 1 1 9.008 6.604 730s CIF_CORE3.0.06 is a DDLm dictionary 730s Import mode All applied to following frames 732s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 732s TEMPL_ATTR1.4.08 is a DDLm dictionary 732s Import mode All applied to following frames 732s [] 732s Loopable cats:[] 732s Expansion list:{} 732s Expansion cat/obj values: {} 732s Keys for categories{} 732s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 732s COM_VAL1.4.05 is a DDLm dictionary 732s Import mode All applied to following frames 732s [] 732s Loopable cats:[] 732s Expansion list:{} 732s Expansion cat/obj values: {} 732s Keys for categories{} 732s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 732s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 732s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 732s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 732s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 732s Doing full dictionary initialisation 732s Target id: _exptl_crystal_face.hkl 732s Found explicit loop category alias: f for exptl_crystal_face 732s Target id: _space_group_symop.seitz_matrix 732s Target id: _geom_bond.distance 732s Found explicit loop category alias: b for geom_bond 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_site 732s Target id: atom_type 732s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 732s typelist = list() 732s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 732s print('names in cat = %s' % repr(__pyallitems)) 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('names in cat -> %s' % repr(__pycitems)) 732s if len(__pycitems)==0: 732s __pydummy = ciffile['_atom_site.label'] 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('After category creation, names in cat ->' + repr(__pycitems)) 732s 732s __loop_range1 = range(len(ciffile[__pycitems[0]])) 732s for __pi1 in __loop_range1: 732s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 732s if type not in typelist: 732s typelist = drel_runtime.aug_append(typelist,type) 732s 732s 732s 732s for type in copy(typelist): 732s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 732s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 732s 732s 732s 732s Target id: _atom_sites_fract_transform.vector 732s Found explicit loop category alias: t for atom_sites_fract_transform 732s Target id: _display_colour.rgb 732s Found explicit loop category alias: c for display_colour 732s Target id: _diffrn_reflns.limit_max 732s Found explicit loop category alias: t for diffrn_reflns 732s Target id: _geom_hbond.distance_da 732s Found explicit loop category alias: g for geom_hbond 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_site 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_site 732s Target id: _reflns.limit_max 732s Found explicit loop category alias: t for reflns 732s Target id: _atom_site_aniso.matrix_b 732s Found explicit loop category alias: a for atom_site_aniso 732s Target id: _refln.intensity_calc 732s Target id: _refln.f_squared_meas_su 732s Target id: _atom_type.number_in_cell 732s Found explicit loop category alias: t for atom_type 732s Target id: _space_group_symop.rt 732s Target id: _space_group_symop.r 732s Target id: _cell.volume 732s Found explicit loop category alias: c for cell 732s Target id: _exptl_crystal.colour 732s Target id: _space_group.multiplicity 732s Target id: geom_torsion 732s Syntax error at position 1410, line 156570 token =, value = 732s Surrounding text: .atom_site_label_1 = m1.label 732s .atom_site_label_2 *= m2.label 732s .atom_site_label_3 = m3.label 732s 732s Syntax error in method for geom_torsion; leaving as is 732s ("", 'SyntaxError()') 732s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 732s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 732s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 732s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 732s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 732s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 732s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 732s tok = call_errorfunc(self.errorfunc, errtoken, self) 732s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 732s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 732s r = errorfunc(token) 732s ^^^^^^^^^^^^^^^^ 732s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 732s raise SyntaxError 732s None 732s Target id: geom_contact 732s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 732s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 732s print('names in cat = %s' % repr(__pyallitems)) 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('names in cat -> %s' % repr(__pycitems)) 732s if len(__pycitems)==0: 732s __pydummy = ciffile['_model_site.label'] 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('After category creation, names in cat ->' + repr(__pycitems)) 732s 732s __loop_range1 = range(len(ciffile[__pycitems[0]])) 732s for __pi1 in __loop_range1: 732s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 732s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 732s 732s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 732s print('names in cat = %s' % repr(__pyallitems)) 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('names in cat -> %s' % repr(__pycitems)) 732s if len(__pycitems)==0: 732s __pydummy = ciffile['_model_site.label'] 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('After category creation, names in cat ->' + repr(__pycitems)) 732s 732s __loop_range2 = range(len(ciffile[__pycitems[0]])) 732s for __pi2 in __loop_range2: 732s if ciffile["_model_site.symop"][__pi2]!='1_555': 732s continue 732s 732s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 732s 732s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 732s 732s label = ciffile["_model_site.label"][__pi2] 732s 732s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 732s print('names in cat = %s' % repr(__pyallitems)) 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('names in cat -> %s' % repr(__pycitems)) 732s if len(__pycitems)==0: 732s __pydummy = ciffile['_space_group_symop.id'] 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('After category creation, names in cat ->' + repr(__pycitems)) 732s 732s __loop_range3 = range(len(ciffile[__pycitems[0]])) 732s for ns in __loop_range3: 732s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 732s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 732s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 732s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 732s tran = list( StarList([i,j,k])) 732s bxyz = drel_runtime.drel_add(axyz,tran) 732s 732s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 732s 732s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 732s 732s if dradc: 732s continue 732s 732s 732s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 732s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 732s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 732s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 732s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 732s 732s 732s 732s 732s 732s 732s 732s 732s 732s 732s 732s 732s Target id: _atom_site_aniso.type_symbol 732s Target id: _atom_site.type_symbol 732s Target id: _refine_diff.density_min 732s Target id: _atom_sites_cartn_transform.mat_13 732s Target id: _geom_hbond.angle_dha 732s Found explicit loop category alias: a for geom_hbond 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_site 732s Target id: _atom_type_scat.cromer_mann_coeffs 732s Found explicit loop category alias: t for atom_type_scat 732s Target id: _model_site.radius_contact 732s Found explicit loop category alias: m for model_site 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_type 732s Target id: _atom_sites_cartn_transform.vector 732s Target id: _cell.reciprocal_angle_alpha 732s Found explicit loop category alias: c for cell 732s Target id: _cell.reciprocal_vector_b 732s Found explicit loop category alias: c for cell 732s Target id: _model_site.type_symbol 732s Target id: _refine_ls.f_calc_precision 732s Target id: _model_site.adp_eigen_system 732s Target id: _cell.reciprocal_orthogonal_matrix 732s Target id: _refine_diff.density_rms 732s Target id: _atom_sites_cartn_transform.mat_33 732s Target id: _atom_sites_cartn_transform.matrix 732s Target id: _cell.reciprocal_angle_gamma 732s Found explicit loop category alias: c for cell 732s Target id: _refln.f_squared_meas 732s Target id: _refln.b_meas 732s Target id: _reflns_shell.d_res_limits 732s Found explicit loop category alias: s for reflns_shell 732s Target id: _cell.vector_c 732s Target id: _space_group_symop.t 732s Target id: _atom_sites_fract_transform.matrix 732s Found explicit loop category alias: a for atom_sites_fract_transform 732s Target id: _refine_diff.density_max 732s Target id: _diffrn_orient_matrix.ubij 732s Found explicit loop category alias: o for diffrn_orient_matrix 732s Target id: _cell.metric_tensor 732s Found explicit loop category alias: c for cell 732s Target id: _diffrn_standard_refln.hkl 732s Found explicit loop category alias: d for diffrn_standard_refln 732s Target id: _atom_site.site_symmetry_multiplicity 732s Found explicit loop category alias: a for atom_site 732s Target id: _refln.hkl 732s Found explicit loop category alias: r for refln 732s Target id: _atom_sites_cartn_transform.mat_22 732s Target id: _refln.a_meas 732s Target id: _model_site.radius_bond 732s Found explicit loop category alias: m for model_site 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_type 732s Target id: _cell.orthogonal_matrix 732s Found explicit loop category alias: c for cell 732s Target id: _refln.sin_theta_over_lambda 732s Found explicit loop category alias: r for refln 732s Target id: _atom_type_scat.dispersion_real 732s Found explicit loop category alias: q for atom_type_scat 732s Target id: _cell.reciprocal_vector_a 732s Found explicit loop category alias: c for cell 732s Target id: geom_bond 732s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 732s dmin = ciffile['_geom.bond_distance_min'] 732s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 732s print('names in cat = %s' % repr(__pyallitems)) 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('names in cat -> %s' % repr(__pycitems)) 732s if len(__pycitems)==0: 732s __pydummy = ciffile['_model_site.label'] 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('After category creation, names in cat ->' + repr(__pycitems)) 732s 732s __loop_range1 = range(len(ciffile[__pycitems[0]])) 732s for i in __loop_range1: 732s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 732s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 732s print('names in cat = %s' % repr(__pyallitems)) 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('names in cat -> %s' % repr(__pycitems)) 732s if len(__pycitems)==0: 732s __pydummy = ciffile['_model_site.label'] 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('After category creation, names in cat ->' + repr(__pycitems)) 732s 732s __loop_range2 = range(len(ciffile[__pycitems[0]])) 732s for j in __loop_range2: 732s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 732s continue 732s 732s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 732s 732s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 732s continue 732s 732s 732s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 732s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 732s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 732s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 732s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 732s 732s 732s 732s 732s 732s 732s Target id: _refln.b_calc 732s Target id: _geom_hbond.distance_dh 732s Found explicit loop category alias: g for geom_hbond 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_site 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_site 732s Target id: _atom_site.fract_xyz 732s Found explicit loop category alias: a for atom_site 732s Target id: _geom_hbond.distance_ha 732s Found explicit loop category alias: g for geom_hbond 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_site 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_site 732s Target id: _refln.f_complex 732s Found explicit loop category alias: r for refln 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_type_scat 732s Target id: _cell.atomic_mass 732s Target id: _cell.convert_uiso_to_uij 732s Found explicit loop category alias: c for cell 732s Target id: _atom_type_scat.hi_ang_fox_coeffs 732s Found explicit loop category alias: t for atom_type_scat 732s Target id: _atom_sites_cartn_transform.mat_21 732s Target id: _refln.phase_calc 732s Target id: _atom_sites_cartn_transform.mat_12 732s Target id: _exptl_crystal.density_diffrn 732s Target id: _model_site.adp_matrix_beta 732s Found explicit loop category alias: m for model_site 732s Set sub_subject to atom_site 732s Set sub_subject to space_group_symop 732s Target id: _diffrn_reflns_transf_matrix.tij 732s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 732s Target id: geom_angle 732s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 732s dmin = ciffile['_geom.bond_distance_min'] 732s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 732s print('names in cat = %s' % repr(__pyallitems)) 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('names in cat -> %s' % repr(__pycitems)) 732s if len(__pycitems)==0: 732s __pydummy = ciffile['_model_site.label'] 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('After category creation, names in cat ->' + repr(__pycitems)) 732s 732s __loop_range1 = range(len(ciffile[__pycitems[0]])) 732s for i in __loop_range1: 732s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 732s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 732s print('names in cat = %s' % repr(__pyallitems)) 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('names in cat -> %s' % repr(__pycitems)) 732s if len(__pycitems)==0: 732s __pydummy = ciffile['_model_site.label'] 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('After category creation, names in cat ->' + repr(__pycitems)) 732s 732s __loop_range2 = range(len(ciffile[__pycitems[0]])) 732s for j in __loop_range2: 732s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 732s continue 732s 732s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 732s 732s d1 = numpy.linalg.norm( v1) 732s 732s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 732s continue 732s 732s 732s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 732s 732s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 732s print('names in cat = %s' % repr(__pyallitems)) 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('names in cat -> %s' % repr(__pycitems)) 732s if len(__pycitems)==0: 732s __pydummy = ciffile['_model_site.label'] 732s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 732s print('After category creation, names in cat ->' + repr(__pycitems)) 732s 732s __loop_range3 = range(len(ciffile[__pycitems[0]])) 732s __loop_range3 = [a for a in __loop_range3 if a > j] 732s for k in __loop_range3: 732s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 732s continue 732s 732s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 732s 732s d2 = numpy.linalg.norm( v2) 732s 732s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 732s continue 732s 732s 732s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 732s 732s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 732s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 732s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 732s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 732s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 732s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 732s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 732s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 732s 732s 732s 732s 732s 732s 732s 732s 732s Target id: _atom_type_scat.dispersion 732s Found explicit loop category alias: s for atom_type_scat 732s Target id: _cell.reciprocal_length_a 732s Target id: _diffrn_reflns.limit_min 732s Found explicit loop category alias: t for diffrn_reflns 732s Target id: _geom_contact.distance 732s Found explicit loop category alias: c for geom_contact 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_site 732s Target id: _geom_angle.value 732s Found explicit loop category alias: a for geom_angle 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_site 732s Target id: _reflns.limit_min 732s Found explicit loop category alias: t for reflns 732s Target id: _diffrn_orient_refln.hkl 732s Found explicit loop category alias: a for diffrn_orient_refln 732s Target id: _model_site.fract_xyz 732s Found explicit loop category alias: m for model_site 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_site 732s Target id: _refln.f_meas 732s Target id: _diffrn_refln.hkl 732s Found explicit loop category alias: a for diffrn_refln 732s Target id: _cell.vector_a 732s Target id: _refln.a_calc 732s Target id: _atom_site_aniso.matrix_u 732s Found explicit loop category alias: a for atom_site_aniso 732s Target id: _space_group.crystal_system 732s Target id: _cell.convert_uij_to_betaij 732s Found explicit loop category alias: c for cell 732s Target id: _refln.f_squared_calc 732s Target id: _atom_sites_cartn_transform.mat_31 732s Target id: _cell.reciprocal_vector_c 732s Found explicit loop category alias: c for cell 732s Target id: _refln.f_meas_su 732s Target id: _cell.vector_b 732s Target id: _atom_sites_cartn_transform.mat_23 732s Target id: _atom_site.tensor_beta 732s Found explicit loop category alias: a for atom_site 732s Target id: _atom_sites_cartn_transform.mat_32 732s Target id: _atom_type.radius_contact 732s Target id: _refln.f_calc 732s Target id: _cell.reciprocal_length_c 732s Target id: _atom_type_scat.dispersion_imag 732s Found explicit loop category alias: q for atom_type_scat 732s Target id: model_site 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_type 732s Found category used as item tag: subscribing 732s Set sub_subject to atom_type 732s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 733s atomlist = list() 733s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 733s print('names in cat = %s' % repr(__pyallitems)) 733s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 733s print('names in cat -> %s' % repr(__pycitems)) 733s if len(__pycitems)==0: 733s __pydummy = ciffile['_atom_site.label'] 733s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 733s print('After category creation, names in cat ->' + repr(__pycitems)) 733s 733s __loop_range1 = range(len(ciffile[__pycitems[0]])) 733s for __pi1 in __loop_range1: 733s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 733s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 733s 733s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 733s 733s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 733s 733s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 733s 733s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 733s 733s 733s molelist = list() 733s dmin = ciffile['_geom.bond_distance_min'] 733s m = 0 733s n = 0 733s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 733s if m1!=0: 733s continue 733s 733s m = drel_runtime.aug_add(m,1) 733s 733s n = drel_runtime.aug_add(n,1) 733s 733s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 733s 733s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 733s 733s while True: 733s connect = "no" 733s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 733s if m2!=m: 733s continue 733s 733s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 733s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 733s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 733s print('names in cat = %s' % repr(__pyallitems)) 733s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 733s print('names in cat -> %s' % repr(__pycitems)) 733s if len(__pycitems)==0: 733s __pydummy = ciffile['_space_group_symop.id'] 733s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 733s print('After category creation, names in cat ->' + repr(__pycitems)) 733s 733s __loop_range2 = range(len(ciffile[__pycitems[0]])) 733s for ns in __loop_range2: 733s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 733s bxyz,tran = Closest( axyz,a2,ciffile) 733s 733s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 733s 733s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 733s 733s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 734s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 734s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 734s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 734s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 734s def SeitzFromJones (j,ciffile): 734s joneschrs = "123456xyz/,+- " 734s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 734s 734s axis = 0 734s 734s sign = 1 734s 734s inum = 0 734s 734s for i in range(0,numpy.subtract(len( j),1)+1,1): 734s c = j[i] 734s if c not in joneschrs: 734s print( 'illegal char in symmetry xyz') 734s 734s 734s if c==' ': 734s continue 734s 734s 734s if c==',': 734s axis = drel_runtime.aug_add(axis,1) 734s inum = 0 734s 734s sign = 1 734s 734s 734s elif c=='+': 734s sign = drel_runtime.drel_dot(+1,1) 734s 734s elif c=='-': 734s sign = drel_runtime.drel_dot(-1,1) 734s 734s elif c=='x': 734s s[axis,0] = sign 734s 734s elif c=='y': 734s s[axis,1] = sign 734s 734s elif c=='z': 734s s[axis,2] = sign 734s 734s else: 734s if inum==0: 734s m = int( c) 734s 734s if inum==1 and c!='/': 734s print( 'illegal num in symmetry xyz') 734s 734s 734s if inum==2: 734s n = int( c) 734s if n==5: 734s print( 'illegal translation in symmetry xyz') 734s 734s 734s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 734s 734s sign = 1 734s 734s 734s 734s inum = drel_runtime.aug_add(inum,1) 734s 734s 734s 734s 734s 734s SeitzFromJones = s 734s 734s 734s return SeitzFromJones 734s 734s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 734s def SymLat (s,ciffile): 734s if s[0]==' ': 734s v = StarList([5,5,5]) 734s 734s else: 734s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 734s 734s SymLat = numpy.subtract(v,5) 734s 734s 734s return SymLat 734s 734s Set sub_subject to space_group_symop 734s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 734s def SymEquiv (c,x,ciffile): 734s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 734s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 734s 734s 734s return SymEquiv 734s 734s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 734s def AtomType (s,ciffile): 734s m = len( s) 734s n = 1 734s 734s if m>1 and s[1] not in '0123456789': 734s n = 2 734s 734s 734s if m>2 and s[2] in '+-': 734s n = 3 734s 734s 734s if m>3 and s[3] in '+-': 734s n = 4 734s 734s 734s AtomType = s[0:n] 734s 734s 734s return AtomType 734s 734s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 734s def Symop (n,t,ciffile): 734s d = drel_runtime.drel_add(t,5) 734s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 734s 734s 734s return Symop 734s 734s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 734s def Closest (v,w,ciffile): 734s d = numpy.subtract(v,w) 734s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 734s 734s Closest = list( [drel_runtime.drel_add(v,t),t]) 734s 734s 734s return Closest 734s 734s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 734s def SymKey (s,ciffile): 734s if s=='.': 734s n = 1 734s 734s else: 734s n = int( s[0]) 734s 734s SymKey = n 734s 734s 734s return SymKey 734s 734s demo_dic0.1.1 is a DDLm dictionary 734s Import mode All applied to following frames 734s [] 734s Loopable cats:['simple_data_axis', 'diffrn_scan_frame', 'array_structure', 'array_element_size', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'array_intensities', 'diffrn_detector_monolithic', 'axis', 'diffrn_data_frame', 'diffrn_scan_simple_frames', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'simple_array_axis', 'detector_axis', 'diffrn_scan_simple', 'array_data', 'diffrn_scan', 'goniometer_axis', 'diffrn_measurement', 'array_structure_list', 'diffrn_detector_element', 'diffrn_refln', 'diffrn_radiation', 'diffrn_scan_axis', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'full_frame'] 734s Expansion list:{} 734s Expansion cat/obj values: {} 734s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure': [['_array_structure.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'full_frame': [['_full_frame.id']]} 734s Doing full dictionary initialisation 734s Target id: simple_data_axis 734s Set sub_subject to diffrn_scan 734s Set sub_subject to full_frame 734s Set sub_subject to diffrn_scan_simple 734s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 734s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 734s print('names in cat = %s' % repr(__pyallitems)) 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('names in cat -> %s' % repr(__pycitems)) 734s if len(__pycitems)==0: 734s __pydummy = ciffile['_scan_array_data.scan_id'] 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('After category creation, names in cat ->' + repr(__pycitems)) 734s 734s __loop_range1 = range(len(ciffile[__pycitems[0]])) 734s for __pi1 in __loop_range1: 734s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 734s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 734s 734s frame_key = StarList([scan_id,one_frame_id]) 734s 734s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 734s 734s maxprec = 0 734s 734s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.axis_set_id'} 734s print('names in cat = %s' % repr(__pyallitems)) 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('names in cat -> %s' % repr(__pycitems)) 734s if len(__pycitems)==0: 734s __pydummy = ciffile['_array_structure_list.array_id'] 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('After category creation, names in cat ->' + repr(__pycitems)) 734s 734s __loop_range2 = range(len(ciffile[__pycitems[0]])) 734s for __pi2 in __loop_range2: 734s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 734s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 734s precedence = ciffile["_array_structure_list.precedence"][__pi2] 734s 734s maxprec = max( StarList([maxprec,precedence])) 734s 734s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 734s print('names in cat = %s' % repr(__pyallitems)) 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('names in cat -> %s' % repr(__pycitems)) 734s if len(__pycitems)==0: 734s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('After category creation, names in cat ->' + repr(__pycitems)) 734s 734s __loop_range3 = range(len(ciffile[__pycitems[0]])) 734s for __pi3 in __loop_range3: 734s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 734s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 734s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 734s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 734s 734s 734s 734s 734s 734s 734s 734s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 734s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 734s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 734s 734s 734s 734s 734s Target id: diffrn_scan_frame 734s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 734s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 734s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 734s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 734s 734s 734s 734s Target id: _full_frame.frame_id 734s Target id: scan_array_data 734s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 734s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 734s print('names in cat = %s' % repr(__pyallitems)) 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('names in cat -> %s' % repr(__pycitems)) 734s if len(__pycitems)==0: 734s __pydummy = ciffile['_'] 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('After category creation, names in cat ->' + repr(__pycitems)) 734s 734s __loop_range1 = range(len(ciffile[__pycitems[0]])) 734s for __pi1 in __loop_range1: 734s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 734s 734s 734s 734s Target id: _diffrn_scan.number_of_scanned_axes 734s Found explicit loop category alias: ds for diffrn_scan 734s Target id: _axis.vector[2] 734s Target id: _axis.vector[1] 734s Target id: _diffrn_detector.number_of_elements 734s Found explicit loop category alias: dd for diffrn_detector 734s Target id: _diffrn_scan_simple.axis_id 734s Found explicit loop category alias: dss for diffrn_scan_simple 734s Target id: _diffrn_scan_simple_frames.id 734s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 734s Target id: _diffrn_detector_element.key 734s Target id: _diffrn_scan.frame_id_start 734s Found explicit loop category alias: ds for diffrn_scan 734s Target id: _axis.vector[3] 734s Target id: diffrn_scan_simple_frames 734s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 734s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 734s print('names in cat = %s' % repr(__pyallitems)) 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('names in cat -> %s' % repr(__pycitems)) 734s if len(__pycitems)==0: 734s __pydummy = ciffile['_scan_array_data.scan_id'] 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('After category creation, names in cat ->' + repr(__pycitems)) 734s 734s __loop_range1 = range(len(ciffile[__pycitems[0]])) 734s for __pi1 in __loop_range1: 734s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 734s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 734s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 734s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 734s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 734s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 734s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 734s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 734s 734s 734s 734s 734s Target id: _simple_array_axis.offset_convention2 734s Found explicit loop category alias: saa for simple_array_axis 734s Target id: simple_array_axis 734s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 734s seen_sets = list() 734s seen_axes = list() 734s coupled_sets = list() 734s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 734s print('names in cat = %s' % repr(__pyallitems)) 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('names in cat -> %s' % repr(__pycitems)) 734s if len(__pycitems)==0: 734s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('After category creation, names in cat ->' + repr(__pycitems)) 734s 734s __loop_range1 = range(len(ciffile[__pycitems[0]])) 734s for __pi1 in __loop_range1: 734s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 734s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 734s 734s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 734s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 734s 734s else: 734s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 734s 734s 734s 734s coupled_axes = list() 734s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 734s print('names in cat = %s' % repr(__pyallitems)) 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('names in cat -> %s' % repr(__pycitems)) 734s if len(__pycitems)==0: 734s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('After category creation, names in cat ->' + repr(__pycitems)) 734s 734s __loop_range2 = range(len(ciffile[__pycitems[0]])) 734s for __pi2 in __loop_range2: 734s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 734s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 734s 734s 734s __pyallitems = {'_axis.vector_convention2', '_axis.equipment_component', '_axis.vector[2]', '_axis.key', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.id', '_axis.vector[3]', '_axis.offset[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset[3]', '_axis.offset_convention2', '_axis.offset', '_axis.vector', '_axis.type', '_axis.rotation', '_axis.offset[2]'} 734s print('names in cat = %s' % repr(__pyallitems)) 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('names in cat -> %s' % repr(__pycitems)) 734s if len(__pycitems)==0: 734s __pydummy = ciffile['_axis.id'] 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('After category creation, names in cat ->' + repr(__pycitems)) 734s 734s __loop_range2 = range(len(ciffile[__pycitems[0]])) 734s for __pi2 in __loop_range2: 734s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 734s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 734s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 734s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 734s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 734s 734s 734s 734s 734s Target id: _diffrn_scan.number_of_detectors 734s Target id: _diffrn_scan_axis.key 734s Target id: _diffrn_detector_monolithic_element.key 734s Target id: _full_frame.scan_id 734s Target id: _axis.key 734s Target id: array_data 734s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 734s __pyallitems = {'_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 734s print('names in cat = %s' % repr(__pyallitems)) 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('names in cat -> %s' % repr(__pycitems)) 734s if len(__pycitems)==0: 734s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 734s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 734s print('After category creation, names in cat ->' + repr(__pycitems)) 734s 734s __loop_range2 = range(len(ciffile[__pycitems[0]])) 734s for __pi2 in __loop_range2: 734s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 734s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 734s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 734s 734s 734s 734s 734s Target id: _axis.offset_convention2 734s Target id: _axis.vector 734s Target id: _diffrn_scan_frame.key 734s Target id: _full_frame.id 734s Target id: _axis.vector_convention2 734s Target id: _diffrn_data_frame.key 734s Found explicit loop category alias: ddf for diffrn_data_frame 734s Target id: _simple_array_axis.vector_convention2 734s Found explicit loop category alias: saa for simple_array_axis 734s Target id: _scan_array_data.array_data 734s Found explicit loop category alias: sad for scan_array_data 734s Set sub_subject to diffrn_scan 734s Set sub_subject to diffrn_scan_frame 734s Set sub_subject to full_frame 734s Set sub_subject to array_data 734s Target id: _axis.offset 734s Target id: _diffrn_data_frame.detector_element_key 734s Target id: _array_structure_list_axis.id 734s Target id: _array_structure_list.id 734s All recursive calls will set allow_defaults to False 734s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 734s Aliases for _diffrn_detector_monolithic_element.key: [] 734s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 734s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 734s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 734s Aliases for _diffrn_detector_monolithic.id: [] 734s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 734s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 734s Aliases for _diffrn_detector.number_of_elements: [] 734s Executing function for _diffrn_detector.number_of_elements: 734s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 734s Function passed variables 'adscq210-sn457' 734s names in cat = {'_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.key'} 734s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 734s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 734s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 734s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.diffrn_id', '_diffrn_detector.id', '_diffrn_detector.type', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'] 734s _diffrn_detector.diffrn_id: is_value False provide_value False value ['DS1'] 734s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 734s Turning [1] into string 734s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 734s Set _diffrn_detector.number_of_elements to derived value [1] 734s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 734s Source dataname set: {'number_of_axes', 'make', 'gain_setting', 'id', 'number_of_elements', 'diffrn_id', 'layer_thickness', 'description'} 734s Target dataname set: {'id'} 734s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 734s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 734s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 734s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 734s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 734s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 734s Fixing item order for ['_diffrn_detector_monolithic.id'] 734s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 734s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 734s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 734s Aliases for _diffrn_detector_element.key: [] 734s Executing function for _diffrn_detector_element.key: 734s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 734s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 734s Function passed variables 'element1' 'adscq210-sn457' 734s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 734s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 734s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 734s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 734s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 734s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 734s Source dataname set: {'reference_center_units', 'id', 'detector_id', 'reference_center_fast', 'reference_center_slow', 'key'} 734s Target dataname set: {'id', 'key', 'detector_id'} 734s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 734s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 734s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 734s Source dataname set: {'id'} 734s Target dataname set: {'id', 'key', 'detector_id'} 734s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 734s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 734s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 734s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 734s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 734s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 734s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 734s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} 734s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 734s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 734s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 734s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} 734s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 734s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 734s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 740s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 740s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 740s **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} 740s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 740s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 740s p,q = ['ADSCQ210-SN457'] 740s [['element1', 'adscq210-sn457']] 740s CIF_CORE3.0.06 is a DDLm dictionary 740s Import mode All applied to following frames 740s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 740s TEMPL_ATTR1.4.08 is a DDLm dictionary 740s Import mode All applied to following frames 740s [] 740s Loopable cats:[] 740s Expansion list:{} 740s Expansion cat/obj values: {} 740s Keys for categories{} 740s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 740s COM_VAL1.4.05 is a DDLm dictionary 740s Import mode All applied to following frames 740s [] 740s Loopable cats:[] 740s Expansion list:{} 740s Expansion cat/obj values: {} 740s Keys for categories{} 740s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 740s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 740s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 740s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 740s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 740s Doing full dictionary initialisation 740s Target id: _exptl_crystal_face.hkl 740s Found explicit loop category alias: f for exptl_crystal_face 740s Target id: _space_group_symop.seitz_matrix 740s Target id: _geom_bond.distance 740s Found explicit loop category alias: b for geom_bond 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_site 740s Target id: atom_type 740s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 740s typelist = list() 740s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 740s print('names in cat = %s' % repr(__pyallitems)) 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('names in cat -> %s' % repr(__pycitems)) 740s if len(__pycitems)==0: 740s __pydummy = ciffile['_atom_site.label'] 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('After category creation, names in cat ->' + repr(__pycitems)) 740s 740s __loop_range1 = range(len(ciffile[__pycitems[0]])) 740s for __pi1 in __loop_range1: 740s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 740s if type not in typelist: 740s typelist = drel_runtime.aug_append(typelist,type) 740s 740s 740s 740s for type in copy(typelist): 740s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 740s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 740s 740s 740s 740s Target id: _atom_sites_fract_transform.vector 740s Found explicit loop category alias: t for atom_sites_fract_transform 740s Target id: _display_colour.rgb 740s Found explicit loop category alias: c for display_colour 740s Target id: _diffrn_reflns.limit_max 740s Found explicit loop category alias: t for diffrn_reflns 740s Target id: _geom_hbond.distance_da 740s Found explicit loop category alias: g for geom_hbond 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_site 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_site 740s Target id: _reflns.limit_max 740s Found explicit loop category alias: t for reflns 740s Target id: _atom_site_aniso.matrix_b 740s Found explicit loop category alias: a for atom_site_aniso 740s Target id: _refln.intensity_calc 740s Target id: _refln.f_squared_meas_su 740s Target id: _atom_type.number_in_cell 740s Found explicit loop category alias: t for atom_type 740s Target id: _space_group_symop.rt 740s Target id: _space_group_symop.r 740s Target id: _cell.volume 740s Found explicit loop category alias: c for cell 740s Target id: _exptl_crystal.colour 740s Target id: _space_group.multiplicity 740s Target id: geom_torsion 740s Syntax error at position 1410, line 163291 token =, value = 740s Surrounding text: .atom_site_label_1 = m1.label 740s .atom_site_label_2 *= m2.label 740s .atom_site_label_3 = m3.label 740s 740s Syntax error in method for geom_torsion; leaving as is 740s ("", 'SyntaxError()') 740s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 740s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 740s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 740s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 740s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 740s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 740s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 740s tok = call_errorfunc(self.errorfunc, errtoken, self) 740s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 740s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 740s r = errorfunc(token) 740s ^^^^^^^^^^^^^^^^ 740s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 740s raise SyntaxError 740s None 740s Target id: geom_contact 740s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 740s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 740s print('names in cat = %s' % repr(__pyallitems)) 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('names in cat -> %s' % repr(__pycitems)) 740s if len(__pycitems)==0: 740s __pydummy = ciffile['_model_site.label'] 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('After category creation, names in cat ->' + repr(__pycitems)) 740s 740s __loop_range1 = range(len(ciffile[__pycitems[0]])) 740s for __pi1 in __loop_range1: 740s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 740s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 740s 740s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 740s print('names in cat = %s' % repr(__pyallitems)) 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('names in cat -> %s' % repr(__pycitems)) 740s if len(__pycitems)==0: 740s __pydummy = ciffile['_model_site.label'] 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('After category creation, names in cat ->' + repr(__pycitems)) 740s 740s __loop_range2 = range(len(ciffile[__pycitems[0]])) 740s for __pi2 in __loop_range2: 740s if ciffile["_model_site.symop"][__pi2]!='1_555': 740s continue 740s 740s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 740s 740s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 740s 740s label = ciffile["_model_site.label"][__pi2] 740s 740s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 740s print('names in cat = %s' % repr(__pyallitems)) 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('names in cat -> %s' % repr(__pycitems)) 740s if len(__pycitems)==0: 740s __pydummy = ciffile['_space_group_symop.id'] 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('After category creation, names in cat ->' + repr(__pycitems)) 740s 740s __loop_range3 = range(len(ciffile[__pycitems[0]])) 740s for ns in __loop_range3: 740s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 740s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 740s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 740s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 740s tran = list( StarList([i,j,k])) 740s bxyz = drel_runtime.drel_add(axyz,tran) 740s 740s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 740s 740s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 740s 740s if dradc: 740s continue 740s 740s 740s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 740s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 740s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 740s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 740s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 740s 740s 740s 740s 740s 740s 740s 740s 740s 740s 740s 740s 740s Target id: _atom_site_aniso.type_symbol 740s Target id: _atom_site.type_symbol 740s Target id: _refine_diff.density_min 740s Target id: _atom_sites_cartn_transform.mat_13 740s Target id: _geom_hbond.angle_dha 740s Found explicit loop category alias: a for geom_hbond 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_site 740s Target id: _atom_type_scat.cromer_mann_coeffs 740s Found explicit loop category alias: t for atom_type_scat 740s Target id: _model_site.radius_contact 740s Found explicit loop category alias: m for model_site 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_type 740s Target id: _atom_sites_cartn_transform.vector 740s Target id: _cell.reciprocal_angle_alpha 740s Found explicit loop category alias: c for cell 740s Target id: _cell.reciprocal_vector_b 740s Found explicit loop category alias: c for cell 740s Target id: _model_site.type_symbol 740s Target id: _refine_ls.f_calc_precision 740s Target id: _model_site.adp_eigen_system 740s Target id: _cell.reciprocal_orthogonal_matrix 740s Target id: _refine_diff.density_rms 740s Target id: _atom_sites_cartn_transform.mat_33 740s Target id: _atom_sites_cartn_transform.matrix 740s Target id: _cell.reciprocal_angle_gamma 740s Found explicit loop category alias: c for cell 740s Target id: _refln.f_squared_meas 740s Target id: _refln.b_meas 740s Target id: _reflns_shell.d_res_limits 740s Found explicit loop category alias: s for reflns_shell 740s Target id: _cell.vector_c 740s Target id: _space_group_symop.t 740s Target id: _atom_sites_fract_transform.matrix 740s Found explicit loop category alias: a for atom_sites_fract_transform 740s Target id: _refine_diff.density_max 740s Target id: _diffrn_orient_matrix.ubij 740s Found explicit loop category alias: o for diffrn_orient_matrix 740s Target id: _cell.metric_tensor 740s Found explicit loop category alias: c for cell 740s Target id: _diffrn_standard_refln.hkl 740s Found explicit loop category alias: d for diffrn_standard_refln 740s Target id: _atom_site.site_symmetry_multiplicity 740s Found explicit loop category alias: a for atom_site 740s Target id: _refln.hkl 740s Found explicit loop category alias: r for refln 740s Target id: _atom_sites_cartn_transform.mat_22 740s Target id: _refln.a_meas 740s Target id: _model_site.radius_bond 740s Found explicit loop category alias: m for model_site 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_type 740s Target id: _cell.orthogonal_matrix 740s Found explicit loop category alias: c for cell 740s Target id: _refln.sin_theta_over_lambda 740s Found explicit loop category alias: r for refln 740s Target id: _atom_type_scat.dispersion_real 740s Found explicit loop category alias: q for atom_type_scat 740s Target id: _cell.reciprocal_vector_a 740s Found explicit loop category alias: c for cell 740s Target id: geom_bond 740s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 740s dmin = ciffile['_geom.bond_distance_min'] 740s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 740s print('names in cat = %s' % repr(__pyallitems)) 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('names in cat -> %s' % repr(__pycitems)) 740s if len(__pycitems)==0: 740s __pydummy = ciffile['_model_site.label'] 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('After category creation, names in cat ->' + repr(__pycitems)) 740s 740s __loop_range1 = range(len(ciffile[__pycitems[0]])) 740s for i in __loop_range1: 740s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 740s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 740s print('names in cat = %s' % repr(__pyallitems)) 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('names in cat -> %s' % repr(__pycitems)) 740s if len(__pycitems)==0: 740s __pydummy = ciffile['_model_site.label'] 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('After category creation, names in cat ->' + repr(__pycitems)) 740s 740s __loop_range2 = range(len(ciffile[__pycitems[0]])) 740s for j in __loop_range2: 740s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 740s continue 740s 740s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 740s 740s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 740s continue 740s 740s 740s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 740s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 740s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 740s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 740s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 740s 740s 740s 740s 740s 740s 740s Target id: _refln.b_calc 740s Target id: _geom_hbond.distance_dh 740s Found explicit loop category alias: g for geom_hbond 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_site 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_site 740s Target id: _atom_site.fract_xyz 740s Found explicit loop category alias: a for atom_site 740s Target id: _geom_hbond.distance_ha 740s Found explicit loop category alias: g for geom_hbond 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_site 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_site 740s Target id: _refln.f_complex 740s Found explicit loop category alias: r for refln 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_type_scat 740s Target id: _cell.atomic_mass 740s Target id: _cell.convert_uiso_to_uij 740s Found explicit loop category alias: c for cell 740s Target id: _atom_type_scat.hi_ang_fox_coeffs 740s Found explicit loop category alias: t for atom_type_scat 740s Target id: _atom_sites_cartn_transform.mat_21 740s Target id: _refln.phase_calc 740s Target id: _atom_sites_cartn_transform.mat_12 740s Target id: _exptl_crystal.density_diffrn 740s Target id: _model_site.adp_matrix_beta 740s Found explicit loop category alias: m for model_site 740s Set sub_subject to atom_site 740s Set sub_subject to space_group_symop 740s Target id: _diffrn_reflns_transf_matrix.tij 740s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 740s Target id: geom_angle 740s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 740s dmin = ciffile['_geom.bond_distance_min'] 740s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 740s print('names in cat = %s' % repr(__pyallitems)) 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('names in cat -> %s' % repr(__pycitems)) 740s if len(__pycitems)==0: 740s __pydummy = ciffile['_model_site.label'] 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('After category creation, names in cat ->' + repr(__pycitems)) 740s 740s __loop_range1 = range(len(ciffile[__pycitems[0]])) 740s for i in __loop_range1: 740s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 740s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 740s print('names in cat = %s' % repr(__pyallitems)) 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('names in cat -> %s' % repr(__pycitems)) 740s if len(__pycitems)==0: 740s __pydummy = ciffile['_model_site.label'] 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('After category creation, names in cat ->' + repr(__pycitems)) 740s 740s __loop_range2 = range(len(ciffile[__pycitems[0]])) 740s for j in __loop_range2: 740s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 740s continue 740s 740s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 740s 740s d1 = numpy.linalg.norm( v1) 740s 740s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 740s continue 740s 740s 740s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 740s 740s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 740s print('names in cat = %s' % repr(__pyallitems)) 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('names in cat -> %s' % repr(__pycitems)) 740s if len(__pycitems)==0: 740s __pydummy = ciffile['_model_site.label'] 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('After category creation, names in cat ->' + repr(__pycitems)) 740s 740s __loop_range3 = range(len(ciffile[__pycitems[0]])) 740s __loop_range3 = [a for a in __loop_range3 if a > j] 740s for k in __loop_range3: 740s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 740s continue 740s 740s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 740s 740s d2 = numpy.linalg.norm( v2) 740s 740s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 740s continue 740s 740s 740s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 740s 740s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 740s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 740s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 740s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 740s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 740s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 740s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 740s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 740s 740s 740s 740s 740s 740s 740s 740s 740s Target id: _atom_type_scat.dispersion 740s Found explicit loop category alias: s for atom_type_scat 740s Target id: _cell.reciprocal_length_a 740s Target id: _diffrn_reflns.limit_min 740s Found explicit loop category alias: t for diffrn_reflns 740s Target id: _geom_contact.distance 740s Found explicit loop category alias: c for geom_contact 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_site 740s Target id: _geom_angle.value 740s Found explicit loop category alias: a for geom_angle 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_site 740s Target id: _reflns.limit_min 740s Found explicit loop category alias: t for reflns 740s Target id: _diffrn_orient_refln.hkl 740s Found explicit loop category alias: a for diffrn_orient_refln 740s Target id: _model_site.fract_xyz 740s Found explicit loop category alias: m for model_site 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_site 740s Target id: _refln.f_meas 740s Target id: _diffrn_refln.hkl 740s Found explicit loop category alias: a for diffrn_refln 740s Target id: _cell.vector_a 740s Target id: _refln.a_calc 740s Target id: _atom_site_aniso.matrix_u 740s Found explicit loop category alias: a for atom_site_aniso 740s Target id: _space_group.crystal_system 740s Target id: _cell.convert_uij_to_betaij 740s Found explicit loop category alias: c for cell 740s Target id: _refln.f_squared_calc 740s Target id: _atom_sites_cartn_transform.mat_31 740s Target id: _cell.reciprocal_vector_c 740s Found explicit loop category alias: c for cell 740s Target id: _refln.f_meas_su 740s Target id: _cell.vector_b 740s Target id: _atom_sites_cartn_transform.mat_23 740s Target id: _atom_site.tensor_beta 740s Found explicit loop category alias: a for atom_site 740s Target id: _atom_sites_cartn_transform.mat_32 740s Target id: _atom_type.radius_contact 740s Target id: _refln.f_calc 740s Target id: _cell.reciprocal_length_c 740s Target id: _atom_type_scat.dispersion_imag 740s Found explicit loop category alias: q for atom_type_scat 740s Target id: model_site 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_type 740s Found category used as item tag: subscribing 740s Set sub_subject to atom_type 740s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 740s atomlist = list() 740s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 740s print('names in cat = %s' % repr(__pyallitems)) 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('names in cat -> %s' % repr(__pycitems)) 740s if len(__pycitems)==0: 740s __pydummy = ciffile['_atom_site.label'] 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('After category creation, names in cat ->' + repr(__pycitems)) 740s 740s __loop_range1 = range(len(ciffile[__pycitems[0]])) 740s for __pi1 in __loop_range1: 740s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 740s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 740s 740s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 740s 740s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 740s 740s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 740s 740s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 740s 740s 740s molelist = list() 740s dmin = ciffile['_geom.bond_distance_min'] 740s m = 0 740s n = 0 740s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 740s if m1!=0: 740s continue 740s 740s m = drel_runtime.aug_add(m,1) 740s 740s n = drel_runtime.aug_add(n,1) 740s 740s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 740s 740s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 740s 740s while True: 740s connect = "no" 740s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 740s if m2!=m: 740s continue 740s 740s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 740s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 740s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 740s print('names in cat = %s' % repr(__pyallitems)) 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('names in cat -> %s' % repr(__pycitems)) 740s if len(__pycitems)==0: 740s __pydummy = ciffile['_space_group_symop.id'] 740s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 740s print('After category creation, names in cat ->' + repr(__pycitems)) 740s 740s __loop_range2 = range(len(ciffile[__pycitems[0]])) 740s for ns in __loop_range2: 740s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 740s bxyz,tran = Closest( axyz,a2,ciffile) 740s 740s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 740s 740s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 740s 740s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 744s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 744s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 744s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 744s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 744s def SeitzFromJones (j,ciffile): 744s joneschrs = "123456xyz/,+- " 744s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 744s 744s axis = 0 744s 744s sign = 1 744s 744s inum = 0 744s 744s for i in range(0,numpy.subtract(len( j),1)+1,1): 744s c = j[i] 744s if c not in joneschrs: 744s print( 'illegal char in symmetry xyz') 744s 744s 744s if c==' ': 744s continue 744s 744s 744s if c==',': 744s axis = drel_runtime.aug_add(axis,1) 744s inum = 0 744s 744s sign = 1 744s 744s 744s elif c=='+': 744s sign = drel_runtime.drel_dot(+1,1) 744s 744s elif c=='-': 744s sign = drel_runtime.drel_dot(-1,1) 744s 744s elif c=='x': 744s s[axis,0] = sign 744s 744s elif c=='y': 744s s[axis,1] = sign 744s 744s elif c=='z': 744s s[axis,2] = sign 744s 744s else: 744s if inum==0: 744s m = int( c) 744s 744s if inum==1 and c!='/': 744s print( 'illegal num in symmetry xyz') 744s 744s 744s if inum==2: 744s n = int( c) 744s if n==5: 744s print( 'illegal translation in symmetry xyz') 744s 744s 744s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 744s 744s sign = 1 744s 744s 744s 744s inum = drel_runtime.aug_add(inum,1) 744s 744s 744s 744s 744s 744s SeitzFromJones = s 744s 744s 744s return SeitzFromJones 744s 744s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 744s def SymLat (s,ciffile): 744s if s[0]==' ': 744s v = StarList([5,5,5]) 744s 744s else: 744s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 744s 744s SymLat = numpy.subtract(v,5) 744s 744s 744s return SymLat 744s 744s Set sub_subject to space_group_symop 744s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 744s def SymEquiv (c,x,ciffile): 744s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 744s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 744s 744s 744s return SymEquiv 744s 744s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 744s def AtomType (s,ciffile): 744s m = len( s) 744s n = 1 744s 744s if m>1 and s[1] not in '0123456789': 744s n = 2 744s 744s 744s if m>2 and s[2] in '+-': 744s n = 3 744s 744s 744s if m>3 and s[3] in '+-': 744s n = 4 744s 744s 744s AtomType = s[0:n] 744s 744s 744s return AtomType 744s 744s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 744s def Symop (n,t,ciffile): 744s d = drel_runtime.drel_add(t,5) 744s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 744s 744s 744s return Symop 744s 744s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 744s def Closest (v,w,ciffile): 744s d = numpy.subtract(v,w) 744s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 744s 744s Closest = list( [drel_runtime.drel_add(v,t),t]) 744s 744s 744s return Closest 744s 744s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 744s def SymKey (s,ciffile): 744s if s=='.': 744s n = 1 744s 744s else: 744s n = int( s[0]) 744s 744s SymKey = n 744s 744s 744s return SymKey 744s 744s CIF_CORE3.0.06 is a DDLm dictionary 744s Import mode All applied to following frames 746s ['_atom_sites_cartn_transform.vec_2', '_cell.angle_gamma', '_diffrn_orient_refln.angle_omega', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_23', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_a', '_geom_angle.atom_site_label_3', '_atom_site.label_component_1', '_atom_site_aniso.u_12_su', '_cell_measurement_refln.index_l', '_cell.length_b', '_atom_site_aniso.u_11', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_fox_c1', '_refln.index_l', '_atom_site_aniso.b_33', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_imag_cu', '_display_colour.hue', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.b_12_su', '_refln.index_h', '_atom_site.fract_y', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_12', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_theta', '_atom_type.electron_count', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_33', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_22', '_diffrn_refln.index_l', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.12', '_cell.angle_alpha', '_atom_site.label', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_diffrn_refln.counts_net', '_diffrn_reflns.limit_k_max', '_diffrn_orient_matrix.ub_13', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_1', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_12', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_22_su', '_diffrn_reflns_transf_matrix.11', '_display_colour.green', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_atom_site.fract_y_su', '_atom_site_aniso.u_33_su', '_reflns.limit_k_min', '_diffrn_reflns.limit_l_max', '_diffrn_reflns.limit_k_min', '_cell.angle_gamma_su', '_reflns.limit_k_max', '_atom_site.cartn_z_su', '_diffrn_refln.angle_psi', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_31', '_atom_sites_fract_transform.vec_1', '_atom_site.label_component_6', '_cell.length_c_su', '_diffrn_orient_refln.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.mat_22', '_atom_sites_fract_transform.mat_21', '_atom_site.label_component_5', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a4', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c2', '_space_group.name_h-m_ref', '_atom_site.fract_x', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_3', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_12', '_cell.length_a_su', '_atom_type.display_colour', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_matrix.ub_11', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_appearance.hue', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_refln.index_k', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b3', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_x_su', '_atom_type_scat.dispersion_real_cu', '_atom_site_aniso.u_13', '_geom_torsion.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_0', '_reflns.limit_h_min', '_atom_site.fract_z_su', '_space_group.name_schoenflies', '_cell.length_a', '_exptl_crystal_face.index_l', '_display_colour.red', '_atom_site_aniso.b_13_su', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.32', '_atom_site.cartn_z', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_31', '_reflns.limit_l_max', '_atom_site_aniso.b_23', '_diffrn_refln.angle_omega', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_13', '_atom_site_aniso.u_22', '_atom_site.fract_z', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_standard_refln.index_k', '_atom_type.radius_bond', '_display_colour.blue', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_diffrn_orient_matrix.ub_32', '_diffrn_source.target', '_geom_angle.atom_site_label_1', '_atom_type.element_symbol', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_33', '_cell.length_b_su', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_1', '_geom_torsion.site_symmetry_4', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_4', '_geom_contact.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_phi', '_atom_site_aniso.u_23_su', '_diffrn_reflns_transf_matrix.33', '_diffrn_refln.counts_total', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_phi'] 746s TEMPL_ATTR1.4.08 is a DDLm dictionary 746s Import mode All applied to following frames 746s [] 746s Loopable cats:[] 746s Expansion list:{} 746s Expansion cat/obj values: {} 746s Keys for categories{} 746s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_attr.cif to cached dictionaries 746s COM_VAL1.4.05 is a DDLm dictionary 746s Import mode All applied to following frames 746s [] 746s Loopable cats:[] 746s Expansion list:{} 746s Expansion cat/obj values: {} 746s Keys for categories{} 746s Added file:///tmp/autopkgtest.Z2leRL/build.Gtb/src/dictionaries/templ_enum.cif to cached dictionaries 746s Loopable cats:['atom_type_scat', 'diffrn_orient_refln', 'diffrn_standard_refln', 'atom_type', 'space_group_generator', 'geom_torsion', 'geom_contact', 'reflns_scale', 'publ_contact_author', 'journal_index', 'diffrn_attenuator', 'geom_hbond', 'audit_link', 'citation_editor', 'publ_author', 'audit_author', 'citation_author', 'publ_manuscript_incl_extra', 'audit_contact_author', 'atom_site', 'chemical_conn_atom', 'diffrn_refln', 'geom_bond', 'valence_param', 'reflns_class', 'geom_angle', 'reflns_shell', 'cell_measurement_refln', 'chemical_conn_bond', 'diffrn_scale_group', 'space_group_wyckoff', 'refine_ls_class', 'space_group_symop', 'display_colour', 'refln', 'diffrn_reflns_class', 'atom_site_aniso', 'model_site', 'publ_body', 'citation', 'valence_ref', 'exptl_crystal_face', 'diffrn_radiation_wavelength'] 746s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 746s Expansion cat/obj values: {('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su']} 746s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'journal_index': [['_journal_index.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'publ_author': [['_publ_author.name']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'audit_contact_author': [['_audit_contact_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'reflns_class': [['_reflns_class.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'space_group_symop': [['_space_group_symop.id']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_body': [['_publ_body.label']], 'citation': [['_citation.id']], 'valence_ref': [['_valence_ref.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 746s Doing full dictionary initialisation 746s Target id: _exptl_crystal_face.hkl 746s Found explicit loop category alias: f for exptl_crystal_face 746s Target id: _space_group_symop.seitz_matrix 746s Target id: _geom_bond.distance 746s Found explicit loop category alias: b for geom_bond 746s Found category used as item tag: subscribing 746s Set sub_subject to atom_site 746s Target id: atom_type 746s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 746s typelist = list() 746s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 746s print('names in cat = %s' % repr(__pyallitems)) 746s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 746s print('names in cat -> %s' % repr(__pycitems)) 746s if len(__pycitems)==0: 746s __pydummy = ciffile['_atom_site.label'] 746s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 746s print('After category creation, names in cat ->' + repr(__pycitems)) 746s 746s __loop_range1 = range(len(ciffile[__pycitems[0]])) 746s for __pi1 in __loop_range1: 746s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 746s if type not in typelist: 746s typelist = drel_runtime.aug_append(typelist,type) 746s 746s 746s 746s for type in copy(typelist): 746s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 746s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 746s 746s 746s 746s Target id: _atom_sites_fract_transform.vector 746s Found explicit loop category alias: t for atom_sites_fract_transform 746s Target id: _display_colour.rgb 746s Found explicit loop category alias: c for display_colour 746s Target id: _diffrn_reflns.limit_max 746s Found explicit loop category alias: t for diffrn_reflns 746s Target id: _geom_hbond.distance_da 746s Found explicit loop category alias: g for geom_hbond 746s Found category used as item tag: subscribing 746s Set sub_subject to atom_site 746s Found category used as item tag: subscribing 746s Set sub_subject to atom_site 746s Target id: _reflns.limit_max 746s Found explicit loop category alias: t for reflns 746s Target id: _atom_site_aniso.matrix_b 746s Found explicit loop category alias: a for atom_site_aniso 746s Target id: _refln.intensity_calc 746s Target id: _refln.f_squared_meas_su 746s Target id: _atom_type.number_in_cell 746s Found explicit loop category alias: t for atom_type 746s Target id: _space_group_symop.rt 746s Target id: _space_group_symop.r 746s Target id: _cell.volume 746s Found explicit loop category alias: c for cell 746s Target id: _exptl_crystal.colour 746s Target id: _space_group.multiplicity 746s Target id: geom_torsion 746s Syntax error at position 1410, line 169345 token =, value = 746s Surrounding text: .atom_site_label_1 = m1.label 746s .atom_site_label_2 *= m2.label 746s .atom_site_label_3 = m3.label 746s 746s Syntax error in method for geom_torsion; leaving as is 746s ("", 'SyntaxError()') 746s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 746s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 746s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 746s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 746s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 746s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 746s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 746s tok = call_errorfunc(self.errorfunc, errtoken, self) 746s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 746s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 746s r = errorfunc(token) 746s ^^^^^^^^^^^^^^^^ 746s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 746s raise SyntaxError 746s None 746s Target id: geom_contact 746s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 746s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 746s print('names in cat = %s' % repr(__pyallitems)) 746s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 746s print('names in cat -> %s' % repr(__pycitems)) 746s if len(__pycitems)==0: 746s __pydummy = ciffile['_model_site.label'] 746s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 746s print('After category creation, names in cat ->' + repr(__pycitems)) 746s 746s __loop_range1 = range(len(ciffile[__pycitems[0]])) 746s for __pi1 in __loop_range1: 746s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 746s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 746s 746s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 746s print('names in cat = %s' % repr(__pyallitems)) 746s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 746s print('names in cat -> %s' % repr(__pycitems)) 746s if len(__pycitems)==0: 746s __pydummy = ciffile['_model_site.label'] 746s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 746s print('After category creation, names in cat ->' + repr(__pycitems)) 746s 746s __loop_range2 = range(len(ciffile[__pycitems[0]])) 746s for __pi2 in __loop_range2: 746s if ciffile["_model_site.symop"][__pi2]!='1_555': 746s continue 746s 746s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 746s 746s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 746s 746s label = ciffile["_model_site.label"][__pi2] 746s 746s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 746s print('names in cat = %s' % repr(__pyallitems)) 746s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 746s print('names in cat -> %s' % repr(__pycitems)) 746s if len(__pycitems)==0: 746s __pydummy = ciffile['_space_group_symop.id'] 746s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 746s print('After category creation, names in cat ->' + repr(__pycitems)) 746s 746s __loop_range3 = range(len(ciffile[__pycitems[0]])) 746s for ns in __loop_range3: 746s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 746s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 746s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 746s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 746s tran = list( StarList([i,j,k])) 746s bxyz = drel_runtime.drel_add(axyz,tran) 746s 746s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 746s 746s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 746s 746s if dradc: 746s continue 746s 746s 746s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 746s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 746s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 746s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 746s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 746s 746s 746s 746s 746s 746s 746s 746s 746s 746s 746s 746s 746s Target id: _atom_site_aniso.type_symbol 746s Target id: _atom_site.type_symbol 746s Target id: _refine_diff.density_min 746s Target id: _atom_sites_cartn_transform.mat_13 746s Target id: _geom_hbond.angle_dha 746s Found explicit loop category alias: a for geom_hbond 746s Found category used as item tag: subscribing 746s Set sub_subject to atom_site 746s Target id: _atom_type_scat.cromer_mann_coeffs 746s Found explicit loop category alias: t for atom_type_scat 746s Target id: _model_site.radius_contact 746s Found explicit loop category alias: m for model_site 746s Found category used as item tag: subscribing 746s Set sub_subject to atom_type 746s Target id: _atom_sites_cartn_transform.vector 746s Target id: _cell.reciprocal_angle_alpha 746s Found explicit loop category alias: c for cell 746s Target id: _cell.reciprocal_vector_b 746s Found explicit loop category alias: c for cell 746s Target id: _model_site.type_symbol 746s Target id: _refine_ls.f_calc_precision 746s Target id: _model_site.adp_eigen_system 746s Target id: _cell.reciprocal_orthogonal_matrix 746s Target id: _refine_diff.density_rms 746s Target id: _atom_sites_cartn_transform.mat_33 746s Target id: _atom_sites_cartn_transform.matrix 746s Target id: _cell.reciprocal_angle_gamma 746s Found explicit loop category alias: c for cell 746s Target id: _refln.f_squared_meas 746s Target id: _refln.b_meas 746s Target id: _reflns_shell.d_res_limits 746s Found explicit loop category alias: s for reflns_shell 746s Target id: _cell.vector_c 746s Target id: _space_group_symop.t 746s Target id: _atom_sites_fract_transform.matrix 746s Found explicit loop category alias: a for atom_sites_fract_transform 746s Target id: _refine_diff.density_max 746s Target id: _diffrn_orient_matrix.ubij 746s Found explicit loop category alias: o for diffrn_orient_matrix 746s Target id: _cell.metric_tensor 746s Found explicit loop category alias: c for cell 746s Target id: _diffrn_standard_refln.hkl 746s Found explicit loop category alias: d for diffrn_standard_refln 746s Target id: _atom_site.site_symmetry_multiplicity 746s Found explicit loop category alias: a for atom_site 746s Target id: _refln.hkl 746s Found explicit loop category alias: r for refln 746s Target id: _atom_sites_cartn_transform.mat_22 746s Target id: _refln.a_meas 746s Target id: _model_site.radius_bond 746s Found explicit loop category alias: m for model_site 746s Found category used as item tag: subscribing 746s Set sub_subject to atom_type 746s Target id: _cell.orthogonal_matrix 746s Found explicit loop category alias: c for cell 746s Target id: _refln.sin_theta_over_lambda 746s Found explicit loop category alias: r for refln 746s Target id: _atom_type_scat.dispersion_real 746s Found explicit loop category alias: q for atom_type_scat 746s Target id: _cell.reciprocal_vector_a 746s Found explicit loop category alias: c for cell 746s Target id: geom_bond 746s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 746s dmin = ciffile['_geom.bond_distance_min'] 746s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 746s print('names in cat = %s' % repr(__pyallitems)) 746s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 746s print('names in cat -> %s' % repr(__pycitems)) 746s if len(__pycitems)==0: 746s __pydummy = ciffile['_model_site.label'] 746s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 746s print('After category creation, names in cat ->' + repr(__pycitems)) 746s 746s __loop_range1 = range(len(ciffile[__pycitems[0]])) 746s for i in __loop_range1: 746s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 746s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 746s print('names in cat = %s' % repr(__pyallitems)) 746s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 746s print('names in cat -> %s' % repr(__pycitems)) 746s if len(__pycitems)==0: 746s __pydummy = ciffile['_model_site.label'] 746s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 746s print('After category creation, names in cat ->' + repr(__pycitems)) 746s 746s __loop_range2 = range(len(ciffile[__pycitems[0]])) 746s for j in __loop_range2: 746s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 746s continue 746s 746s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 746s 746s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 746s continue 746s 746s 746s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 746s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 746s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 746s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 746s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 746s 746s 746s 746s 746s 746s 746s Target id: _refln.b_calc 746s Target id: _geom_hbond.distance_dh 746s Found explicit loop category alias: g for geom_hbond 746s Found category used as item tag: subscribing 746s Set sub_subject to atom_site 746s Found category used as item tag: subscribing 746s Set sub_subject to atom_site 746s Target id: _atom_site.fract_xyz 746s Found explicit loop category alias: a for atom_site 746s Target id: _geom_hbond.distance_ha 746s Found explicit loop category alias: g for geom_hbond 746s Found category used as item tag: subscribing 746s Set sub_subject to atom_site 746s Found category used as item tag: subscribing 746s Set sub_subject to atom_site 746s Target id: _refln.f_complex 746s Found explicit loop category alias: r for refln 746s Found category used as item tag: subscribing 746s Set sub_subject to atom_type_scat 746s Target id: _cell.atomic_mass 746s Target id: _cell.convert_uiso_to_uij 746s Found explicit loop category alias: c for cell 746s Target id: _atom_type_scat.hi_ang_fox_coeffs 746s Found explicit loop category alias: t for atom_type_scat 746s Target id: _atom_sites_cartn_transform.mat_21 746s Target id: _refln.phase_calc 746s Target id: _atom_sites_cartn_transform.mat_12 746s Target id: _exptl_crystal.density_diffrn 746s Target id: _model_site.adp_matrix_beta 746s Found explicit loop category alias: m for model_site 746s Set sub_subject to atom_site 746s Set sub_subject to space_group_symop 746s Target id: _diffrn_reflns_transf_matrix.tij 746s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 746s Target id: geom_angle 746s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 747s dmin = ciffile['_geom.bond_distance_min'] 747s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 747s print('names in cat = %s' % repr(__pyallitems)) 747s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 747s print('names in cat -> %s' % repr(__pycitems)) 747s if len(__pycitems)==0: 747s __pydummy = ciffile['_model_site.label'] 747s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 747s print('After category creation, names in cat ->' + repr(__pycitems)) 747s 747s __loop_range1 = range(len(ciffile[__pycitems[0]])) 747s for i in __loop_range1: 747s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 747s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 747s print('names in cat = %s' % repr(__pyallitems)) 747s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 747s print('names in cat -> %s' % repr(__pycitems)) 747s if len(__pycitems)==0: 747s __pydummy = ciffile['_model_site.label'] 747s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 747s print('After category creation, names in cat ->' + repr(__pycitems)) 747s 747s __loop_range2 = range(len(ciffile[__pycitems[0]])) 747s for j in __loop_range2: 747s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 747s continue 747s 747s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 747s 747s d1 = numpy.linalg.norm( v1) 747s 747s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 747s continue 747s 747s 747s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 747s 747s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index'} 747s print('names in cat = %s' % repr(__pyallitems)) 747s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 747s print('names in cat -> %s' % repr(__pycitems)) 747s if len(__pycitems)==0: 747s __pydummy = ciffile['_model_site.label'] 747s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 747s print('After category creation, names in cat ->' + repr(__pycitems)) 747s 747s __loop_range3 = range(len(ciffile[__pycitems[0]])) 747s __loop_range3 = [a for a in __loop_range3 if a > j] 747s for k in __loop_range3: 747s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 747s continue 747s 747s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 747s 747s d2 = numpy.linalg.norm( v2) 747s 747s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 747s continue 747s 747s 747s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 747s 747s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 747s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 747s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 747s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 747s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 747s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 747s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 747s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 747s 747s 747s 747s 747s 747s 747s 747s 747s Target id: _atom_type_scat.dispersion 747s Found explicit loop category alias: s for atom_type_scat 747s Target id: _cell.reciprocal_length_a 747s Target id: _diffrn_reflns.limit_min 747s Found explicit loop category alias: t for diffrn_reflns 747s Target id: _geom_contact.distance 747s Found explicit loop category alias: c for geom_contact 747s Found category used as item tag: subscribing 747s Set sub_subject to atom_site 747s Target id: _geom_angle.value 747s Found explicit loop category alias: a for geom_angle 747s Found category used as item tag: subscribing 747s Set sub_subject to atom_site 747s Target id: _reflns.limit_min 747s Found explicit loop category alias: t for reflns 747s Target id: _diffrn_orient_refln.hkl 747s Found explicit loop category alias: a for diffrn_orient_refln 747s Target id: _model_site.fract_xyz 747s Found explicit loop category alias: m for model_site 747s Found category used as item tag: subscribing 747s Set sub_subject to atom_site 747s Target id: _refln.f_meas 747s Target id: _diffrn_refln.hkl 747s Found explicit loop category alias: a for diffrn_refln 747s Target id: _cell.vector_a 747s Target id: _refln.a_calc 747s Target id: _atom_site_aniso.matrix_u 747s Found explicit loop category alias: a for atom_site_aniso 747s Target id: _space_group.crystal_system 747s Target id: _cell.convert_uij_to_betaij 747s Found explicit loop category alias: c for cell 747s Target id: _refln.f_squared_calc 747s Target id: _atom_sites_cartn_transform.mat_31 747s Target id: _cell.reciprocal_vector_c 747s Found explicit loop category alias: c for cell 747s Target id: _refln.f_meas_su 747s Target id: _cell.vector_b 747s Target id: _atom_sites_cartn_transform.mat_23 747s Target id: _atom_site.tensor_beta 747s Found explicit loop category alias: a for atom_site 747s Target id: _atom_sites_cartn_transform.mat_32 747s Target id: _atom_type.radius_contact 747s Target id: _refln.f_calc 747s Target id: _cell.reciprocal_length_c 747s Target id: _atom_type_scat.dispersion_imag 747s Found explicit loop category alias: q for atom_type_scat 747s Target id: model_site 747s Found category used as item tag: subscribing 747s Set sub_subject to atom_type 747s Found category used as item tag: subscribing 747s Set sub_subject to atom_type 747s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 747s atomlist = list() 747s __pyallitems = {'_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_11_su', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.ratio', '_atom_site.label_component_2', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.description', '_atom_site.label_component_1', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.refinement_flags_adp', '_atom_site.chemical_conn_number', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.disorder_assembly', '_atom_site.fract_y_su', '_atom_site.calc_flag', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site_aniso.B_12', '_atom_site.label_component_0', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.fract_z_su', '_atom_site_aniso.B_13_su', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv', '_atom_site.occupancy_su', '_atom_site.Cartn_y', '_atom_site.label_component_5', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.constraints', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_12_su', '_atom_site.restraints', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.label_component_3', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_13_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_equiv_geom_mean_su'} 747s print('names in cat = %s' % repr(__pyallitems)) 747s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 747s print('names in cat -> %s' % repr(__pycitems)) 747s if len(__pycitems)==0: 747s __pydummy = ciffile['_atom_site.label'] 747s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 747s print('After category creation, names in cat ->' + repr(__pycitems)) 747s 747s __loop_range1 = range(len(ciffile[__pycitems[0]])) 747s for __pi1 in __loop_range1: 747s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 747s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 747s 747s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 747s 747s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 747s 747s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 747s 747s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 747s 747s 747s molelist = list() 747s dmin = ciffile['_geom.bond_distance_min'] 747s m = 0 747s n = 0 747s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 747s if m1!=0: 747s continue 747s 747s m = drel_runtime.aug_add(m,1) 747s 747s n = drel_runtime.aug_add(n,1) 747s 747s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 747s 747s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 747s 747s while True: 747s connect = "no" 747s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 747s if m2!=m: 747s continue 747s 747s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 747s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 747s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 747s print('names in cat = %s' % repr(__pyallitems)) 747s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 747s print('names in cat -> %s' % repr(__pycitems)) 747s if len(__pycitems)==0: 747s __pydummy = ciffile['_space_group_symop.id'] 747s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 747s print('After category creation, names in cat ->' + repr(__pycitems)) 747s 747s __loop_range2 = range(len(ciffile[__pycitems[0]])) 747s for ns in __loop_range2: 747s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 747s bxyz,tran = Closest( axyz,a2,ciffile) 747s 747s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 747s 747s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 747s 747s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 748s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 748s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 748s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 748s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 748s def SeitzFromJones (j,ciffile): 748s joneschrs = "123456xyz/,+- " 748s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 748s 748s axis = 0 748s 748s sign = 1 748s 748s inum = 0 748s 748s for i in range(0,numpy.subtract(len( j),1)+1,1): 748s c = j[i] 748s if c not in joneschrs: 748s print( 'illegal char in symmetry xyz') 748s 748s 748s if c==' ': 748s continue 748s 748s 748s if c==',': 748s axis = drel_runtime.aug_add(axis,1) 748s inum = 0 748s 748s sign = 1 748s 748s 748s elif c=='+': 748s sign = drel_runtime.drel_dot(+1,1) 748s 748s elif c=='-': 748s sign = drel_runtime.drel_dot(-1,1) 748s 748s elif c=='x': 748s s[axis,0] = sign 748s 748s elif c=='y': 748s s[axis,1] = sign 748s 748s elif c=='z': 748s s[axis,2] = sign 748s 748s else: 748s if inum==0: 748s m = int( c) 748s 748s if inum==1 and c!='/': 748s print( 'illegal num in symmetry xyz') 748s 748s 748s if inum==2: 748s n = int( c) 748s if n==5: 748s print( 'illegal translation in symmetry xyz') 748s 748s 748s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 748s 748s sign = 1 748s 748s 748s 748s inum = drel_runtime.aug_add(inum,1) 748s 748s 748s 748s 748s 748s SeitzFromJones = s 748s 748s 748s return SeitzFromJones 748s 748s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 748s def SymLat (s,ciffile): 748s if s[0]==' ': 748s v = StarList([5,5,5]) 748s 748s else: 748s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 748s 748s SymLat = numpy.subtract(v,5) 748s 748s 748s return SymLat 748s 748s Set sub_subject to space_group_symop 748s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 748s def SymEquiv (c,x,ciffile): 748s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 748s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 748s 748s 748s return SymEquiv 748s 748s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 748s def AtomType (s,ciffile): 748s m = len( s) 748s n = 1 748s 748s if m>1 and s[1] not in '0123456789': 748s n = 2 748s 748s 748s if m>2 and s[2] in '+-': 748s n = 3 748s 748s 748s if m>3 and s[3] in '+-': 748s n = 4 748s 748s 748s AtomType = s[0:n] 748s 748s 748s return AtomType 748s 748s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 748s def Symop (n,t,ciffile): 748s d = drel_runtime.drel_add(t,5) 748s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 748s 748s 748s return Symop 748s 748s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 748s def Closest (v,w,ciffile): 748s d = numpy.subtract(v,w) 748s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 748s 748s Closest = list( [drel_runtime.drel_add(v,t),t]) 748s 748s 748s return Closest 748s 748s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 748s def SymKey (s,ciffile): 748s if s=='.': 748s n = 1 748s 748s else: 748s n = int( s[0]) 748s 748s SymKey = n 748s 748s 748s return SymKey 748s 748s demo_dic0.1.1 is a DDLm dictionary 748s Import mode All applied to following frames 748s [] 748s Loopable cats:['simple_data_axis', 'diffrn_scan_frame', 'array_structure', 'array_element_size', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'array_intensities', 'diffrn_detector_monolithic', 'axis', 'diffrn_data_frame', 'diffrn_scan_simple_frames', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'simple_array_axis', 'detector_axis', 'diffrn_scan_simple', 'array_data', 'diffrn_scan', 'goniometer_axis', 'diffrn_measurement', 'array_structure_list', 'diffrn_detector_element', 'diffrn_refln', 'diffrn_radiation', 'diffrn_scan_axis', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'full_frame'] 748s Expansion list:{} 748s Expansion cat/obj values: {} 748s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure': [['_array_structure.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'full_frame': [['_full_frame.id']]} 748s Doing full dictionary initialisation 748s Target id: simple_data_axis 748s Set sub_subject to diffrn_scan 748s Set sub_subject to full_frame 748s Set sub_subject to diffrn_scan_simple 748s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 748s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 748s print('names in cat = %s' % repr(__pyallitems)) 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('names in cat -> %s' % repr(__pycitems)) 748s if len(__pycitems)==0: 748s __pydummy = ciffile['_scan_array_data.scan_id'] 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('After category creation, names in cat ->' + repr(__pycitems)) 748s 748s __loop_range1 = range(len(ciffile[__pycitems[0]])) 748s for __pi1 in __loop_range1: 748s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 748s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 748s 748s frame_key = StarList([scan_id,one_frame_id]) 748s 748s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 748s 748s maxprec = 0 748s 748s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.axis_set_id'} 748s print('names in cat = %s' % repr(__pyallitems)) 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('names in cat -> %s' % repr(__pycitems)) 748s if len(__pycitems)==0: 748s __pydummy = ciffile['_array_structure_list.array_id'] 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('After category creation, names in cat ->' + repr(__pycitems)) 748s 748s __loop_range2 = range(len(ciffile[__pycitems[0]])) 748s for __pi2 in __loop_range2: 748s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 748s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 748s precedence = ciffile["_array_structure_list.precedence"][__pi2] 748s 748s maxprec = max( StarList([maxprec,precedence])) 748s 748s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 748s print('names in cat = %s' % repr(__pyallitems)) 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('names in cat -> %s' % repr(__pycitems)) 748s if len(__pycitems)==0: 748s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('After category creation, names in cat ->' + repr(__pycitems)) 748s 748s __loop_range3 = range(len(ciffile[__pycitems[0]])) 748s for __pi3 in __loop_range3: 748s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 748s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 748s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 748s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 748s 748s 748s 748s 748s 748s 748s 748s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 748s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 748s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 748s 748s 748s 748s 748s Target id: diffrn_scan_frame 748s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 748s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 748s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 748s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 748s 748s 748s 748s Target id: _full_frame.frame_id 748s Target id: scan_array_data 748s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 748s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 748s print('names in cat = %s' % repr(__pyallitems)) 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('names in cat -> %s' % repr(__pycitems)) 748s if len(__pycitems)==0: 748s __pydummy = ciffile['_'] 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('After category creation, names in cat ->' + repr(__pycitems)) 748s 748s __loop_range1 = range(len(ciffile[__pycitems[0]])) 748s for __pi1 in __loop_range1: 748s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 748s 748s 748s 748s Target id: _diffrn_scan.number_of_scanned_axes 748s Found explicit loop category alias: ds for diffrn_scan 748s Target id: _axis.vector[2] 748s Target id: _axis.vector[1] 748s Target id: _diffrn_detector.number_of_elements 748s Found explicit loop category alias: dd for diffrn_detector 748s Target id: _diffrn_scan_simple.axis_id 748s Found explicit loop category alias: dss for diffrn_scan_simple 748s Target id: _diffrn_scan_simple_frames.id 748s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 748s Target id: _diffrn_detector_element.key 748s Target id: _diffrn_scan.frame_id_start 748s Found explicit loop category alias: ds for diffrn_scan 748s Target id: _axis.vector[3] 748s Target id: diffrn_scan_simple_frames 748s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 748s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 748s print('names in cat = %s' % repr(__pyallitems)) 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('names in cat -> %s' % repr(__pycitems)) 748s if len(__pycitems)==0: 748s __pydummy = ciffile['_scan_array_data.scan_id'] 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('After category creation, names in cat ->' + repr(__pycitems)) 748s 748s __loop_range1 = range(len(ciffile[__pycitems[0]])) 748s for __pi1 in __loop_range1: 748s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 748s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 748s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 748s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 748s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 748s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 748s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 748s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 748s 748s 748s 748s 748s Target id: _simple_array_axis.offset_convention2 748s Found explicit loop category alias: saa for simple_array_axis 748s Target id: simple_array_axis 748s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 748s seen_sets = list() 748s seen_axes = list() 748s coupled_sets = list() 748s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 748s print('names in cat = %s' % repr(__pyallitems)) 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('names in cat -> %s' % repr(__pycitems)) 748s if len(__pycitems)==0: 748s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('After category creation, names in cat ->' + repr(__pycitems)) 748s 748s __loop_range1 = range(len(ciffile[__pycitems[0]])) 748s for __pi1 in __loop_range1: 748s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 748s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 748s 748s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 748s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 748s 748s else: 748s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 748s 748s 748s 748s coupled_axes = list() 748s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 748s print('names in cat = %s' % repr(__pyallitems)) 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('names in cat -> %s' % repr(__pycitems)) 748s if len(__pycitems)==0: 748s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('After category creation, names in cat ->' + repr(__pycitems)) 748s 748s __loop_range2 = range(len(ciffile[__pycitems[0]])) 748s for __pi2 in __loop_range2: 748s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 748s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 748s 748s 748s __pyallitems = {'_axis.vector_convention2', '_axis.equipment_component', '_axis.vector[2]', '_axis.key', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.id', '_axis.vector[3]', '_axis.offset[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset[3]', '_axis.offset_convention2', '_axis.offset', '_axis.vector', '_axis.type', '_axis.rotation', '_axis.offset[2]'} 748s print('names in cat = %s' % repr(__pyallitems)) 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('names in cat -> %s' % repr(__pycitems)) 748s if len(__pycitems)==0: 748s __pydummy = ciffile['_axis.id'] 748s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 748s print('After category creation, names in cat ->' + repr(__pycitems)) 748s 748s __loop_range2 = range(len(ciffile[__pycitems[0]])) 748s for __pi2 in __loop_range2: 748s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 748s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 748s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 748s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 748s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 748s 748s 748s 748s 748s Target id: _diffrn_scan.number_of_detectors 749s Target id: _diffrn_scan_axis.key 749s Target id: _diffrn_detector_monolithic_element.key 749s Target id: _full_frame.scan_id 749s Target id: _axis.key 749s Target id: array_data 749s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 749s __pyallitems = {'_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 749s print('names in cat = %s' % repr(__pyallitems)) 749s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 749s print('names in cat -> %s' % repr(__pycitems)) 749s if len(__pycitems)==0: 749s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 749s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 749s print('After category creation, names in cat ->' + repr(__pycitems)) 749s 749s __loop_range2 = range(len(ciffile[__pycitems[0]])) 749s for __pi2 in __loop_range2: 749s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 749s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 749s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 749s 749s 749s 749s 749s Target id: _axis.offset_convention2 749s Target id: _axis.vector 749s Target id: _diffrn_scan_frame.key 749s Target id: _full_frame.id 749s Target id: _axis.vector_convention2 749s Target id: _diffrn_data_frame.key 749s Found explicit loop category alias: ddf for diffrn_data_frame 749s Target id: _simple_array_axis.vector_convention2 749s Found explicit loop category alias: saa for simple_array_axis 749s Target id: _scan_array_data.array_data 749s Found explicit loop category alias: sad for scan_array_data 749s Set sub_subject to diffrn_scan 749s Set sub_subject to diffrn_scan_frame 749s Set sub_subject to full_frame 749s Set sub_subject to array_data 749s Target id: _axis.offset 749s Target id: _diffrn_data_frame.detector_element_key 749s Target id: _array_structure_list_axis.id 749s Target id: _array_structure_list.id 749s All recursive calls will set allow_defaults to False 749s Recursion watch: call stack: ['_detector_axis.id'] 749s Aliases for _detector_axis.id: [] 749s **Now constructing category detector_axis using DDLm attributes** 749s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 749s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 749s Aliases for _axis.key: [] 749s Executing function for _axis.key: 749s _axis.id: is_value False provide_value True value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y'] 749s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 749s Function passed variables 'goniometer_phi' 'goniometer' 749s Function passed variables 'source' 'source' 749s Function passed variables 'gravity' 'gravity' 749s Function passed variables 'detector_z' 'detector' 749s Function passed variables 'detector_y' 'detector' 749s Function passed variables 'detector_x' 'detector' 749s Function passed variables 'detector_pitch' 'detector' 749s Function passed variables 'element_x' 'detector' 749s Function passed variables 'element_y' 'detector' 749s Adding _axis.key, found pre-existing names: ['_axis.depends_on', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector[1]', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset[2]', '_axis.equipment', '_axis.id', '_axis.type'] 749s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 749s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 749s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 749s Set _axis.key to derived value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 749s Source dataname set: {'equipment_component', 'vector_convention2', 'type', 'offset_convention2', 'vector_2', 'offset_3', 'depends_on', 'vector_3', 'system', 'vector', 'id', 'offset_2', 'offset_1', 'equipment', 'offset', 'vector_1', 'rotation_axis', 'rotation', 'key'} 749s Target dataname set: {'vector', 'id', 'vector_convention2', 'type', 'offset'} 749s Projecting through following datanames from axis to detector_axis{'vector', 'vector_convention2', 'type', 'offset'} 749s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 749s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 749s Aliases for _axis.vector: [] 749s Executing function for _axis.vector: 749s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 749s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 749s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 749s Function passed variables 1.0 0.0 0.0 749s Function passed variables 0.0 0.0 1.0 749s Function passed variables 0.0 -1.0 0.0 749s Function passed variables 0.0 0.0 -1.0 749s Function passed variables 0.0 1.0 0.0 749s Function passed variables 1.0 0.0 0.0 749s Function passed variables 0.0 1.0 0.0 749s Function passed variables 1.0 0.0 0.0 749s Function passed variables 0.0 1.0 0.0 749s Adding _axis.vector, found pre-existing names: ['_axis.depends_on', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector[1]', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset[2]', '_axis.key', '_axis.equipment', '_axis.id', '_axis.type'] 749s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 749s _axis.vector: is_value False provide_value False value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 749s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 749s Set _axis.vector to derived value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 749s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 749s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 749s Aliases for _axis.vector_convention2: [] 749s Executing function for _axis.vector_convention2: 749s _axis.vector: is_value False provide_value True value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 749s Function passed variables array([1., 0., 0.]) 749s Multiply -1 and 1 749s Multiply -1 and 1 749s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 749s [ 0, 1, 0], 749s [ 0, 0, -1]]) 749s Function passed variables array([0., 0., 1.]) 749s Multiply -1 and 1 749s Multiply -1 and 1 749s Multiply array([0., 0., 1.]) and array([[-1, 0, 0], 749s [ 0, 1, 0], 749s [ 0, 0, -1]]) 749s Function passed variables array([ 0., -1., 0.]) 749s Multiply -1 and 1 749s Multiply -1 and 1 749s Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], 749s [ 0, 1, 0], 749s [ 0, 0, -1]]) 749s Function passed variables array([ 0., 0., -1.]) 749s Multiply -1 and 1 749s Multiply -1 and 1 749s Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], 749s [ 0, 1, 0], 749s [ 0, 0, -1]]) 749s Function passed variables array([0., 1., 0.]) 749s Multiply -1 and 1 749s Multiply -1 and 1 749s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 749s [ 0, 1, 0], 749s [ 0, 0, -1]]) 749s Function passed variables array([1., 0., 0.]) 749s Multiply -1 and 1 749s Multiply -1 and 1 749s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 749s [ 0, 1, 0], 749s [ 0, 0, -1]]) 749s Function passed variables array([0., 1., 0.]) 749s Multiply -1 and 1 749s Multiply -1 and 1 749s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 749s [ 0, 1, 0], 749s [ 0, 0, -1]]) 749s Function passed variables array([1., 0., 0.]) 749s Multiply -1 and 1 749s Multiply -1 and 1 749s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 749s [ 0, 1, 0], 749s [ 0, 0, -1]]) 749s Function passed variables array([0., 1., 0.]) 749s Multiply -1 and 1 749s Multiply -1 and 1 749s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 749s [ 0, 1, 0], 749s [ 0, 0, -1]]) 749s Adding _axis.vector_convention2, found pre-existing names: ['_axis.depends_on', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector[1]', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset[2]', '_axis.key', '_axis.vector', '_axis.equipment', '_axis.id', '_axis.type'] 749s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 749s _axis.vector_convention2: is_value False provide_value False value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 749s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 749s Set _axis.vector_convention2 to derived value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 749s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 749s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 749s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 749s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 749s Aliases for _axis.offset: [] 749s Executing function for _axis.offset: 749s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 749s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 749s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 749s Function passed variables 0.0 0.0 0.0 749s Function passed variables 0.0 0.0 0.0 749s Function passed variables 0.0 0.0 0.0 749s Function passed variables 0.0 0.0 0.0 749s Function passed variables 0.0 0.0 0.0 749s Function passed variables 0.0 0.0 0.0 749s Function passed variables 0.0 0.0 0.0 749s Function passed variables -105.108 107.865 0.0 749s Function passed variables 0.0 0.0 0.0 749s Adding _axis.offset, found pre-existing names: ['_axis.depends_on', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector[1]', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset[2]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.equipment', '_axis.id', '_axis.type'] 749s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 749s _axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 749s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 749s Set _axis.offset to derived value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 749s Adding _detector_axis.id, found pre-existing names: [] 749s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 749s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 749s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 749s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id']} 749s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.id'] 749s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 749s _detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 749s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector']} 749s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector'] 749s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 749s _detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 749s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.vector_convention2']} 749s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.vector_convention2', '_detector_axis.id', '_detector_axis.vector'] 749s _detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 749s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 749s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.vector_convention2', '_detector_axis.type']} 749s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.type', '_detector_axis.vector_convention2', '_detector_axis.id', '_detector_axis.vector'] 749s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 749s _detector_axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 750s .....Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.vector_convention2', '_detector_axis.type', '_detector_axis.offset']} 750s Fixing item order for ['_detector_axis.id'] 750s **Tried pullbacks, obtained for detector_axis {'_detector_axis.id': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_detector_axis.offset': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]]} 750s Set _detector_axis.id to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 750s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 750s DDL_DIC3.11.05 is a DDLm dictionary 750s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 750s Expansion list:{} 750s Expansion cat/obj values: {} 750s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 750s DDL_DIC3.11.05 is a DDLm dictionary 750s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 750s Expansion list:{} 750s Expansion cat/obj values: {} 750s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 750s DDL_DIC3.11.05 is a DDLm dictionary 750s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 750s Expansion list:{} 750s Expansion cat/obj values: {} 750s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 750s DDL_DIC3.11.05 is a DDLm dictionary 750s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 750s Expansion list:{} 750s Expansion cat/obj values: {} 750s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 750s DDL_DIC3.11.05 is a DDLm dictionary 750s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 750s Expansion list:{} 750s Expansion cat/obj values: {} 750s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 750s DDL_DIC3.11.05 is a DDLm dictionary 750s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 750s Expansion list:{} 750s Expansion cat/obj values: {} 753s ........Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 753s New name: _external_cat.junkjunk 753s New name: _some_other_cat.more_junk 753s Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code', 'some_other_cat', '_some_other_cat.more_junk', '_external_cat.junkjunk'] 753s DDL_DIC3.11.05 is a DDLm dictionary 753s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 753s Expansion list:{} 753s Expansion cat/obj values: {} 753s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 753s DDL_DIC3.11.05 is a DDLm dictionary 753s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 753s Expansion list:{} 753s Expansion cat/obj values: {} 753s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 753s DDL_DIC3.11.05 is a DDLm dictionary 753s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 753s Expansion list:{} 753s Expansion cat/obj values: {} 753s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 753s DDL_DIC3.11.05 is a DDLm dictionary 753s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 753s Expansion list:{} 753s Expansion cat/obj values: {} 753s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 753s DDL_DIC3.11.08 is a DDLm dictionary 753s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 753s Expansion list:{} 753s Expansion cat/obj values: {} 753s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 753s DDL_DIC3.11.05 is a DDLm dictionary 753s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 753s Expansion list:{} 753s Expansion cat/obj values: {} 753s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 753s DDL_DIC3.11.05 is a DDLm dictionary 753s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 753s Expansion list:{} 753s Expansion cat/obj values: {} 753s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 753s DDL_DIC3.11.05 is a DDLm dictionary 753s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 753s Expansion list:{} 753s Expansion cat/obj values: {} 753s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 753s New name: _external_cat.junkjunk 753s DDL_DIC3.11.05 is a DDLm dictionary 755s ....../usr/lib/python3.12/unittest/case.py:586: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 755s self.setUp() 755s ResourceWarning: Enable tracemalloc to get the object allocation traceback 755s ............../tmp/autopkgtest.Z2leRL/build.Gtb/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 755s cif_as_text = open('tests/test.cif','r').read() 755s ResourceWarning: Enable tracemalloc to get the object allocation traceback 755s ..Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 755s Expansion list:{} 755s Expansion cat/obj values: {} 755s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 755s New name: _description.junkjunk 755s Real name for new definition is _description.junkjunk 755s DDL_DIC3.11.05 is a DDLm dictionary 755s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 755s Expansion list:{} 755s Expansion cat/obj values: {} 755s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 755s DDL_DIC3.11.05 is a DDLm dictionary 755s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 755s Expansion list:{} 755s Expansion cat/obj values: {} 755s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 755s New name: _description.junkjunk 755s Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', '_description.junkjunk', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code'] 755s Writing DDL_DIC, 755s All blocks output. 755s DDL_DIC3.11.05 is a DDLm dictionary 755s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 755s Expansion list:{} 755s Expansion cat/obj values: {} 755s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 755s DDL_DIC3.11.05 is a DDLm dictionary 755s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 755s Expansion list:{} 755s Expansion cat/obj values: {} 755s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 755s DDL_DIC3.11.05 is a DDLm dictionary 755s Loopable cats:['method', 'alias', 'dictionary_valid', 'enumeration_default', 'enumeration_set', 'description_example', 'dictionary_audit', 'dictionary_xref', 'category_key'] 755s Expansion list:{} 755s Expansion cat/obj values: {} 755s Keys for categories{'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']]} 755s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 755s WARNING: ValidCifFile will be removed in the next release. 755s anbf_novel1.0 is a DDL1 dictionary 755s 1 invalid items found 755s 755s Writing Testblock, 755s All blocks output. 755s Writing Testblock, 755s All blocks output. 755s Writing Testblock, 755s All blocks output. 755s Writing Testblock, 755s All blocks output. 755s Writing Testblock, 755s All blocks output. 755s Writing Testblock, 755s All blocks output. 755s Writing Testblock, 755s All blocks output. 755s Writing Testblock, 755s All blocks output. 755s Writing Testblock, 755s All blocks output. 755s Writing Testblock, 755s All blocks output. 755s Writing Testblock, 755s All blocks output. 755s Writing Testblock, 755s All blocks output. 755s Writing Testblock, 755s All blocks output. 755s Writing Testblock, 755s All blocks output. 755s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 755s Writing Testblock, 755s All blocks output. 755s Writing tough_one, 755s Found line folded string for prefixing... 755s All blocks output. 755s Found prefix CIF:> 755s Writing Testblock, 755s All blocks output. 755s Writing Testblock, 755s ...6:17: Trying to find one of data_value_1, start_sc_line 755s > _item_3 [can_have_bracket_here_if_1.0] 755s > ^ 755s ....6:17: Trying to find one of data_value_1, start_sc_line 755s > _item_3 [can_have_bracket_here_if_1.0] 755s > ^ 756s ................................./tmp/autopkgtest.Z2leRL/build.Gtb/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 756s open(self.testfile,"w").write(self.cf.WriteOut()) 756s ResourceWarning: Enable tracemalloc to get the object allocation traceback 756s ./tmp/autopkgtest.Z2leRL/build.Gtb/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 756s open(self.testfile,"w").write(self.cf.WriteOut()) 756s ResourceWarning: Enable tracemalloc to get the object allocation traceback 756s ./tmp/autopkgtest.Z2leRL/build.Gtb/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 756s open(self.testfile,"w").write(self.cf.WriteOut()) 756s ResourceWarning: Enable tracemalloc to get the object allocation traceback 756s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 756s > _item_1 ''' ''' ''' 756s > ^ 756s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 756s > _item_1 """ """ """ 756s > ^ 756s ./tmp/autopkgtest.Z2leRL/build.Gtb/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 756s s = open("tests/cif_template.cif","r").read() 756s ResourceWarning: Enable tracemalloc to get the object allocation traceback 756s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 756s template_string = open(template_file).read() 756s ResourceWarning: Enable tracemalloc to get the object allocation traceback 756s ..All blocks output. 756s Writing Testblock, 756s All blocks output. 756s Writing Testblock, 756s All blocks output. 756s Writing Test, 756s All blocks output. 756s 756s loop_ 756s _Item_Name_1 756s _item_name#2 756s _item_%$#3 756s 1 'hello' 15.462 756s 2 'good_bye' -99.34 756s 3 'a space' 10804 756s 4 '# 4' 0.0001 756s _non_loop_item 'Non loop string item' 756s _number_item 15.65 756s _planet 'Saturn' 756s _satellite 'Titan' 756s _rings 'True' 756s loop_ 756s _ck_1 756s _Ck_2 756s _stuff 756s '1' 'ho' 'Q' 756s '1' 'ho' 'W' 756s '1' 'ho' 'E' 756s '2' 'ho' 'R' 756s '2' 'ho' 'T' 756s '2' 'ho' 'Y' 756s '3' 'ho' 'U' 756s '3' 'ho' 'I' 756s '3' 'ho' 'O' 756s Compound keyed packet: ['2', 'b', 'Y'] 756s Keyed packet: [2, 'good_bye', -99.34] 756s Test pack: [1, 'hello', 15.462] 756s Test pack: [2, 'good_bye', -99.34] 756s Test pack: [3, 'a space', 10804] 756s Test pack: [4, '# 4', 0.0001] 756s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 756s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 756s Before packet removal 756s 756s loop_ 756s _Item_Name_1 756s _item_name#2 756s _item_%$#3 756s 1 'hello' 15.462 756s 2 'good_bye' -99.34 756s 3 'a space' 10804 756s 4 '# 4' 0.0001 756s _non_loop_item 'Non loop string item' 756s _number_item 15.65 756s _planet 'Saturn' 756s _satellite 'Titan' 756s _rings 'True' 756s loop_ 756s _ck_1 756s _Ck_2 756s _stuff 756s '1' 'r' 'Q' 756s '1' 'g' 'W' 756s '1' 'b' 'E' 756s '2' 'r' 'R' 756s '2' 'g' 'T' 756s '2' 'b' 'Y' 756s '3' 'r' 'U' 756s '3' 'g' 'I' 756s '3' 'b' 'O' 756s After packet 3 removal: 756s Keyed packet: [2, 'good_bye', -99.34] 756s Keyed packet: [4, '# 4', 0.0001] 756s After packet removal: 756s 756s loop_ 756s _Item_Name_1 756s _item_name#2 756s _item_%$#3 756s 1 'hello' 15.462 756s 2 'good_bye' -99.34 756s 4 '# 4' 0.0001 756s _non_loop_item 'Non loop string item' 756s _number_item 15.65 756s _planet 'Saturn' 756s _satellite 'Titan' 756s _rings 'True' 756s loop_ 756s _ck_1 756s _Ck_2 756s _stuff 756s '1' 'r' 'Q' 756s '1' 'g' 'W' 756s '1' 'b' 'E' 756s '2' 'r' 'R' 756s '2' 'g' 'T' 756s '2' 'b' 'Y' 756s '3' 'r' 'U' 756s '3' 'g' 'I' 756s '3' 'b' 'O' 756s Writing Toplevel, 756s All blocks output. 756s 756s ########################################################################## 756s # Crystallographic Information Format file 756s # Produced by PyCifRW module 756s # 756s # This is a CIF file. CIF has been adopted by the International 756s # Union of Crystallography as the standard for data archiving and 756s # transmission. 756s # 756s # For information on this file format, follow the CIF links at 756s # http://www.iucr.org 756s ########################################################################## 756s 756s data_Toplevel 756s 756s 756s save_1 756s 756s _s1_item1 b 756s 756s save_ 756s 756s 756s save_12 756s 756s _s12_item1 c 756s 756s save_ 756s 756s 756s save_13 756s 756s _s13_item1 d 756s 756s save_ 756s 756s 756s save_2 756s 756s _s2_item1 f 756s 756s save_ 756s 756s 756s save_21 756s 756s _s21_item1 g 756s 756s save_ 756s 756s 756s save_211 756s 756s _s211_item1 h 756s 756s save_ 756s 756s 756s save_212 756s 756s _s212_item1 i 756s 756s save_ 756s 756s 756s save_22 756s 756s _s22_item1 j 756s 756s save_ 756s 756s 756s save_toplevel 756s 756s _item_1 k 756s 756s save_ 756s 756s _item_1 a 756s _item_2 e 756s Writing testblock, 756s All blocks output. 756s Writing testblock, 756s All blocks output. 756s vector is ['1', '2', '3'] 756s Writing testblock, 756s All blocks output. 756s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 756s next end 1 756s next end 78 756s Start 11, last_end 1 756s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 756s Start 29, last_end 1 756s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 756s next end 1 756s next end 78 756s Start 11, last_end 1 756s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 756s Start 29, last_end 1 756s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 756s next end 1 756s next end 78 756s Start 11, last_end 1 756s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 756s Start 29, last_end 1 756s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 756s Writing test, 756s All blocks output. 756s 756s ---------------------------------------------------------------------- 756s Ran 182 tests in 271.926s 756s 756s OK (skipped=1, expected failures=2) 756s autopkgtest [00:33:29]: test command1: -----------------------] 766s autopkgtest [00:33:39]: test command1: - - - - - - - - - - results - - - - - - - - - - 766s command1 PASS 770s autopkgtest [00:33:43]: test pybuild-autopkgtest: preparing testbed 780s Reading package lists... 780s Building dependency tree... 780s Reading state information... 781s Starting pkgProblemResolver with broken count: 0 781s Starting 2 pkgProblemResolver with broken count: 0 781s Done 783s The following additional packages will be installed: 783s autoconf automake autopoint autotools-dev build-essential cpp cpp-13 783s cpp-13-arm-linux-gnueabihf cpp-arm-linux-gnueabihf debhelper debugedit 783s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-13 783s g++-13-arm-linux-gnueabihf g++-arm-linux-gnueabihf gcc gcc-13 783s gcc-13-arm-linux-gnueabihf gcc-arm-linux-gnueabihf gettext iconx 783s intltool-debian libarchive-zip-perl libasan8 libatomic1 libc-dev-bin 783s libc6-dev libcc1-0 libcrypt-dev libdebhelper-perl libdw1t64 libexpat1-dev 783s libfile-stripnondeterminism-perl libgcc-13-dev libgomp1 libisl23 783s libjs-jquery libjs-sphinxdoc libjs-underscore libmpc3 libpython3-all-dev 783s libpython3-dev libpython3.12-dev libpython3.12t64 libstdc++-13-dev 783s libsub-override-perl libtool libubsan1 linux-libc-dev m4 noweb po-debconf 783s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 783s python3-iniconfig python3-packaging python3-pluggy python3-pytest 783s python3.12-dev rpcsvc-proto tex-common zlib1g-dev 783s Suggested packages: 783s autoconf-archive gnu-standards autoconf-doc cpp-doc gcc-13-locales 783s cpp-13-doc dh-make flit python3-build python3-installer python3-wheel 783s gcc-13-doc gcc-multilib manpages-dev flex bison gdb gcc-doc 783s gdb-arm-linux-gnueabihf gettext-doc libasprintf-dev libgettextpo-dev 783s glibc-doc libstdc++-13-doc libtool-doc gfortran | fortran95-compiler gcj-jdk 783s m4-doc libmail-box-perl 783s Recommended packages: 783s manpages manpages-dev libc-devtools libarchive-cpio-perl javascript-common 783s libltdl-dev texlive libmail-sendmail-perl 783s The following NEW packages will be installed: 783s autoconf automake autopkgtest-satdep autopoint autotools-dev build-essential 783s cpp cpp-13 cpp-13-arm-linux-gnueabihf cpp-arm-linux-gnueabihf debhelper 783s debugedit dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-13 783s g++-13-arm-linux-gnueabihf g++-arm-linux-gnueabihf gcc gcc-13 783s gcc-13-arm-linux-gnueabihf gcc-arm-linux-gnueabihf gettext iconx 783s intltool-debian libarchive-zip-perl libasan8 libatomic1 libc-dev-bin 783s libc6-dev libcc1-0 libcrypt-dev libdebhelper-perl libdw1t64 libexpat1-dev 783s libfile-stripnondeterminism-perl libgcc-13-dev libgomp1 libisl23 783s libjs-jquery libjs-sphinxdoc libjs-underscore libmpc3 libpython3-all-dev 783s libpython3-dev libpython3.12-dev libpython3.12t64 libstdc++-13-dev 783s libsub-override-perl libtool libubsan1 linux-libc-dev m4 noweb po-debconf 783s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 783s python3-iniconfig python3-packaging python3-pluggy python3-pytest 783s python3.12-dev rpcsvc-proto tex-common zlib1g-dev 783s 0 upgraded, 69 newly installed, 0 to remove and 1 not upgraded. 783s Need to get 61.0 MB/61.0 MB of archives. 783s After this operation, 184 MB of additional disk space will be used. 783s Get:1 /tmp/autopkgtest.Z2leRL/2-autopkgtest-satdep.deb autopkgtest-satdep armhf 0 [800 B] 783s Get:2 http://ftpmaster.internal/ubuntu noble/main armhf m4 armhf 1.4.19-4 [235 kB] 784s Get:3 http://ftpmaster.internal/ubuntu noble/main armhf autoconf all 2.71-3 [339 kB] 784s Get:4 http://ftpmaster.internal/ubuntu noble/main armhf autotools-dev all 20220109.1 [44.9 kB] 784s Get:5 http://ftpmaster.internal/ubuntu noble/main armhf automake all 1:1.16.5-1.3ubuntu1 [558 kB] 784s Get:6 http://ftpmaster.internal/ubuntu noble/main armhf autopoint all 0.21-14ubuntu1 [422 kB] 784s Get:7 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libc-dev-bin armhf 2.39-0ubuntu6 [19.1 kB] 784s Get:8 http://ftpmaster.internal/ubuntu noble-proposed/main armhf linux-libc-dev armhf 6.8.0-20.20 [1555 kB] 784s Get:9 http://ftpmaster.internal/ubuntu noble/main armhf libcrypt-dev armhf 1:4.4.36-4 [136 kB] 784s Get:10 http://ftpmaster.internal/ubuntu noble/main armhf rpcsvc-proto armhf 1.4.2-0ubuntu6 [63.7 kB] 784s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libc6-dev armhf 2.39-0ubuntu6 [1351 kB] 784s Get:12 http://ftpmaster.internal/ubuntu noble/main armhf libisl23 armhf 0.26-3 [595 kB] 784s Get:13 http://ftpmaster.internal/ubuntu noble/main armhf libmpc3 armhf 1.3.1-1 [46.4 kB] 784s Get:14 http://ftpmaster.internal/ubuntu noble-proposed/main armhf cpp-13-arm-linux-gnueabihf armhf 13.2.0-19ubuntu1 [8753 kB] 785s Get:15 http://ftpmaster.internal/ubuntu noble-proposed/main armhf cpp-13 armhf 13.2.0-19ubuntu1 [1036 B] 785s Get:16 http://ftpmaster.internal/ubuntu noble/main armhf cpp-arm-linux-gnueabihf armhf 4:13.2.0-7ubuntu1 [5320 B] 785s Get:17 http://ftpmaster.internal/ubuntu noble/main armhf cpp armhf 4:13.2.0-7ubuntu1 [22.4 kB] 785s Get:18 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libcc1-0 armhf 14-20240315-1ubuntu1 [39.0 kB] 785s Get:19 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libgomp1 armhf 14-20240315-1ubuntu1 [125 kB] 785s Get:20 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libatomic1 armhf 14-20240315-1ubuntu1 [7824 B] 785s Get:21 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libasan8 armhf 14-20240315-1ubuntu1 [2941 kB] 785s Get:22 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libubsan1 armhf 14-20240315-1ubuntu1 [1152 kB] 785s Get:23 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libgcc-13-dev armhf 13.2.0-19ubuntu1 [900 kB] 785s Get:24 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gcc-13-arm-linux-gnueabihf armhf 13.2.0-19ubuntu1 [16.8 MB] 786s Get:25 http://ftpmaster.internal/ubuntu noble-proposed/main armhf gcc-13 armhf 13.2.0-19ubuntu1 [448 kB] 786s Get:26 http://ftpmaster.internal/ubuntu noble/main armhf gcc-arm-linux-gnueabihf armhf 4:13.2.0-7ubuntu1 [1220 B] 786s Get:27 http://ftpmaster.internal/ubuntu noble/main armhf gcc armhf 4:13.2.0-7ubuntu1 [5022 B] 786s Get:28 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libstdc++-13-dev armhf 13.2.0-19ubuntu1 [2403 kB] 786s Get:29 http://ftpmaster.internal/ubuntu noble-proposed/main armhf g++-13-arm-linux-gnueabihf armhf 13.2.0-19ubuntu1 [9935 kB] 786s Get:30 http://ftpmaster.internal/ubuntu noble-proposed/main armhf g++-13 armhf 13.2.0-19ubuntu1 [14.5 kB] 786s Get:31 http://ftpmaster.internal/ubuntu noble/main armhf g++-arm-linux-gnueabihf armhf 4:13.2.0-7ubuntu1 [966 B] 786s Get:32 http://ftpmaster.internal/ubuntu noble/main armhf g++ armhf 4:13.2.0-7ubuntu1 [1090 B] 786s Get:33 http://ftpmaster.internal/ubuntu noble/main armhf build-essential armhf 12.10ubuntu1 [4928 B] 786s Get:34 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libdebhelper-perl all 13.14.1ubuntu5 [89.8 kB] 786s Get:35 http://ftpmaster.internal/ubuntu noble/main armhf libtool all 2.4.7-7 [166 kB] 786s Get:36 http://ftpmaster.internal/ubuntu noble/main armhf dh-autoreconf all 20 [16.1 kB] 786s Get:37 http://ftpmaster.internal/ubuntu noble/main armhf libarchive-zip-perl all 1.68-1 [90.2 kB] 786s Get:38 http://ftpmaster.internal/ubuntu noble/main armhf libsub-override-perl all 0.10-1 [10.0 kB] 786s Get:39 http://ftpmaster.internal/ubuntu noble/main armhf libfile-stripnondeterminism-perl all 1.13.1-1 [18.1 kB] 786s Get:40 http://ftpmaster.internal/ubuntu noble/main armhf dh-strip-nondeterminism all 1.13.1-1 [5362 B] 786s Get:41 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libdw1t64 armhf 0.190-1.1build2 [235 kB] 786s Get:42 http://ftpmaster.internal/ubuntu noble-proposed/main armhf debugedit armhf 1:5.0-5build1 [42.2 kB] 786s Get:43 http://ftpmaster.internal/ubuntu noble-proposed/main armhf dwz armhf 0.15-1build5 [116 kB] 786s Get:44 http://ftpmaster.internal/ubuntu noble/main armhf gettext armhf 0.21-14ubuntu1 [800 kB] 786s Get:45 http://ftpmaster.internal/ubuntu noble/main armhf intltool-debian all 0.35.0+20060710.6 [23.2 kB] 786s Get:46 http://ftpmaster.internal/ubuntu noble/main armhf po-debconf all 1.0.21+nmu1 [233 kB] 786s Get:47 http://ftpmaster.internal/ubuntu noble-proposed/main armhf debhelper all 13.14.1ubuntu5 [869 kB] 786s Get:48 http://ftpmaster.internal/ubuntu noble/universe armhf dh-python all 6.20231223ubuntu2 [111 kB] 786s Get:49 http://ftpmaster.internal/ubuntu noble/universe armhf iconx armhf 9.4.3-7ubuntu1 [147 kB] 786s Get:50 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libexpat1-dev armhf 2.6.1-2 [122 kB] 786s Get:51 http://ftpmaster.internal/ubuntu noble/main armhf libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 786s Get:52 http://ftpmaster.internal/ubuntu noble/main armhf libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 786s Get:53 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libjs-sphinxdoc all 7.2.6-5 [149 kB] 786s Get:54 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpython3.12t64 armhf 3.12.2-4build3 [2056 kB] 786s Get:55 http://ftpmaster.internal/ubuntu noble-proposed/main armhf zlib1g-dev armhf 1:1.3.dfsg-3.1ubuntu1 [880 kB] 786s Get:56 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpython3.12-dev armhf 3.12.2-4build3 [3901 kB] 786s Get:57 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpython3-dev armhf 3.12.2-0ubuntu1 [10.1 kB] 786s Get:58 http://ftpmaster.internal/ubuntu noble-proposed/main armhf libpython3-all-dev armhf 3.12.2-0ubuntu1 [910 B] 786s Get:59 http://ftpmaster.internal/ubuntu noble/universe armhf pybuild-plugin-autopkgtest all 6.20231223ubuntu2 [1760 B] 786s Get:60 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-all armhf 3.12.2-0ubuntu1 [886 B] 786s Get:61 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3.12-dev armhf 3.12.2-4build3 [498 kB] 786s Get:62 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-dev armhf 3.12.2-0ubuntu1 [26.7 kB] 786s Get:63 http://ftpmaster.internal/ubuntu noble-proposed/main armhf python3-all-dev armhf 3.12.2-0ubuntu1 [908 B] 786s Get:64 http://ftpmaster.internal/ubuntu noble/universe armhf python3-iniconfig all 1.1.1-2 [6024 B] 786s Get:65 http://ftpmaster.internal/ubuntu noble/main armhf python3-packaging all 23.2-1 [40.6 kB] 786s Get:66 http://ftpmaster.internal/ubuntu noble/universe armhf python3-pluggy all 1.4.0-1 [20.4 kB] 786s Get:67 http://ftpmaster.internal/ubuntu noble-proposed/universe armhf python3-pytest all 8.0.2-1 [248 kB] 786s Get:68 http://ftpmaster.internal/ubuntu noble/universe armhf tex-common all 6.18 [32.8 kB] 786s Get:69 http://ftpmaster.internal/ubuntu noble/universe armhf noweb armhf 2.12-4 [649 kB] 788s Fetched 61.0 MB in 3s (17.7 MB/s) 788s Selecting previously unselected package m4. 788s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 59469 files and directories currently installed.) 788s Preparing to unpack .../00-m4_1.4.19-4_armhf.deb ... 788s Unpacking m4 (1.4.19-4) ... 788s Selecting previously unselected package autoconf. 788s Preparing to unpack .../01-autoconf_2.71-3_all.deb ... 788s Unpacking autoconf (2.71-3) ... 788s Selecting previously unselected package autotools-dev. 788s Preparing to unpack .../02-autotools-dev_20220109.1_all.deb ... 788s Unpacking autotools-dev (20220109.1) ... 788s Selecting previously unselected package automake. 788s Preparing to unpack .../03-automake_1%3a1.16.5-1.3ubuntu1_all.deb ... 788s Unpacking automake (1:1.16.5-1.3ubuntu1) ... 788s Selecting previously unselected package autopoint. 788s Preparing to unpack .../04-autopoint_0.21-14ubuntu1_all.deb ... 788s Unpacking autopoint (0.21-14ubuntu1) ... 789s Selecting previously unselected package libc-dev-bin. 789s Preparing to unpack .../05-libc-dev-bin_2.39-0ubuntu6_armhf.deb ... 789s Unpacking libc-dev-bin (2.39-0ubuntu6) ... 789s Selecting previously unselected package linux-libc-dev:armhf. 789s Preparing to unpack .../06-linux-libc-dev_6.8.0-20.20_armhf.deb ... 789s Unpacking linux-libc-dev:armhf (6.8.0-20.20) ... 789s Selecting previously unselected package libcrypt-dev:armhf. 789s Preparing to unpack .../07-libcrypt-dev_1%3a4.4.36-4_armhf.deb ... 789s Unpacking libcrypt-dev:armhf (1:4.4.36-4) ... 789s Selecting previously unselected package rpcsvc-proto. 789s Preparing to unpack .../08-rpcsvc-proto_1.4.2-0ubuntu6_armhf.deb ... 789s Unpacking rpcsvc-proto (1.4.2-0ubuntu6) ... 789s Selecting previously unselected package libc6-dev:armhf. 789s Preparing to unpack .../09-libc6-dev_2.39-0ubuntu6_armhf.deb ... 789s Unpacking libc6-dev:armhf (2.39-0ubuntu6) ... 789s Selecting previously unselected package libisl23:armhf. 789s Preparing to unpack .../10-libisl23_0.26-3_armhf.deb ... 789s Unpacking libisl23:armhf (0.26-3) ... 789s Selecting previously unselected package libmpc3:armhf. 789s Preparing to unpack .../11-libmpc3_1.3.1-1_armhf.deb ... 789s Unpacking libmpc3:armhf (1.3.1-1) ... 789s Selecting previously unselected package cpp-13-arm-linux-gnueabihf. 789s Preparing to unpack .../12-cpp-13-arm-linux-gnueabihf_13.2.0-19ubuntu1_armhf.deb ... 789s Unpacking cpp-13-arm-linux-gnueabihf (13.2.0-19ubuntu1) ... 790s Selecting previously unselected package cpp-13. 790s Preparing to unpack .../13-cpp-13_13.2.0-19ubuntu1_armhf.deb ... 790s Unpacking cpp-13 (13.2.0-19ubuntu1) ... 790s Selecting previously unselected package cpp-arm-linux-gnueabihf. 790s Preparing to unpack .../14-cpp-arm-linux-gnueabihf_4%3a13.2.0-7ubuntu1_armhf.deb ... 790s Unpacking cpp-arm-linux-gnueabihf (4:13.2.0-7ubuntu1) ... 790s Selecting previously unselected package cpp. 790s Preparing to unpack .../15-cpp_4%3a13.2.0-7ubuntu1_armhf.deb ... 790s Unpacking cpp (4:13.2.0-7ubuntu1) ... 790s Selecting previously unselected package libcc1-0:armhf. 790s Preparing to unpack .../16-libcc1-0_14-20240315-1ubuntu1_armhf.deb ... 790s Unpacking libcc1-0:armhf (14-20240315-1ubuntu1) ... 790s Selecting previously unselected package libgomp1:armhf. 790s Preparing to unpack .../17-libgomp1_14-20240315-1ubuntu1_armhf.deb ... 790s Unpacking libgomp1:armhf (14-20240315-1ubuntu1) ... 790s Selecting previously unselected package libatomic1:armhf. 790s Preparing to unpack .../18-libatomic1_14-20240315-1ubuntu1_armhf.deb ... 790s Unpacking libatomic1:armhf (14-20240315-1ubuntu1) ... 790s Selecting previously unselected package libasan8:armhf. 790s Preparing to unpack .../19-libasan8_14-20240315-1ubuntu1_armhf.deb ... 790s Unpacking libasan8:armhf (14-20240315-1ubuntu1) ... 790s Selecting previously unselected package libubsan1:armhf. 790s Preparing to unpack .../20-libubsan1_14-20240315-1ubuntu1_armhf.deb ... 790s Unpacking libubsan1:armhf (14-20240315-1ubuntu1) ... 790s Selecting previously unselected package libgcc-13-dev:armhf. 790s Preparing to unpack .../21-libgcc-13-dev_13.2.0-19ubuntu1_armhf.deb ... 790s Unpacking libgcc-13-dev:armhf (13.2.0-19ubuntu1) ... 790s Selecting previously unselected package gcc-13-arm-linux-gnueabihf. 791s Preparing to unpack .../22-gcc-13-arm-linux-gnueabihf_13.2.0-19ubuntu1_armhf.deb ... 791s Unpacking gcc-13-arm-linux-gnueabihf (13.2.0-19ubuntu1) ... 791s Selecting previously unselected package gcc-13. 791s Preparing to unpack .../23-gcc-13_13.2.0-19ubuntu1_armhf.deb ... 791s Unpacking gcc-13 (13.2.0-19ubuntu1) ... 791s Selecting previously unselected package gcc-arm-linux-gnueabihf. 791s Preparing to unpack .../24-gcc-arm-linux-gnueabihf_4%3a13.2.0-7ubuntu1_armhf.deb ... 791s Unpacking gcc-arm-linux-gnueabihf (4:13.2.0-7ubuntu1) ... 791s Selecting previously unselected package gcc. 791s Preparing to unpack .../25-gcc_4%3a13.2.0-7ubuntu1_armhf.deb ... 791s Unpacking gcc (4:13.2.0-7ubuntu1) ... 791s Selecting previously unselected package libstdc++-13-dev:armhf. 791s Preparing to unpack .../26-libstdc++-13-dev_13.2.0-19ubuntu1_armhf.deb ... 791s Unpacking libstdc++-13-dev:armhf (13.2.0-19ubuntu1) ... 792s Selecting previously unselected package g++-13-arm-linux-gnueabihf. 792s Preparing to unpack .../27-g++-13-arm-linux-gnueabihf_13.2.0-19ubuntu1_armhf.deb ... 792s Unpacking g++-13-arm-linux-gnueabihf (13.2.0-19ubuntu1) ... 792s Selecting previously unselected package g++-13. 792s Preparing to unpack .../28-g++-13_13.2.0-19ubuntu1_armhf.deb ... 792s Unpacking g++-13 (13.2.0-19ubuntu1) ... 792s Selecting previously unselected package g++-arm-linux-gnueabihf. 792s Preparing to unpack .../29-g++-arm-linux-gnueabihf_4%3a13.2.0-7ubuntu1_armhf.deb ... 792s Unpacking g++-arm-linux-gnueabihf (4:13.2.0-7ubuntu1) ... 792s Selecting previously unselected package g++. 792s Preparing to unpack .../30-g++_4%3a13.2.0-7ubuntu1_armhf.deb ... 792s Unpacking g++ (4:13.2.0-7ubuntu1) ... 792s Selecting previously unselected package build-essential. 792s Preparing to unpack .../31-build-essential_12.10ubuntu1_armhf.deb ... 792s Unpacking build-essential (12.10ubuntu1) ... 792s Selecting previously unselected package libdebhelper-perl. 792s Preparing to unpack .../32-libdebhelper-perl_13.14.1ubuntu5_all.deb ... 792s Unpacking libdebhelper-perl (13.14.1ubuntu5) ... 792s Selecting previously unselected package libtool. 792s Preparing to unpack .../33-libtool_2.4.7-7_all.deb ... 792s Unpacking libtool (2.4.7-7) ... 792s Selecting previously unselected package dh-autoreconf. 792s Preparing to unpack .../34-dh-autoreconf_20_all.deb ... 792s Unpacking dh-autoreconf (20) ... 792s Selecting previously unselected package libarchive-zip-perl. 792s Preparing to unpack .../35-libarchive-zip-perl_1.68-1_all.deb ... 792s Unpacking libarchive-zip-perl (1.68-1) ... 793s Selecting previously unselected package libsub-override-perl. 793s Preparing to unpack .../36-libsub-override-perl_0.10-1_all.deb ... 793s Unpacking libsub-override-perl (0.10-1) ... 793s Selecting previously unselected package libfile-stripnondeterminism-perl. 793s Preparing to unpack .../37-libfile-stripnondeterminism-perl_1.13.1-1_all.deb ... 793s Unpacking libfile-stripnondeterminism-perl (1.13.1-1) ... 793s Selecting previously unselected package dh-strip-nondeterminism. 793s Preparing to unpack .../38-dh-strip-nondeterminism_1.13.1-1_all.deb ... 793s Unpacking dh-strip-nondeterminism (1.13.1-1) ... 793s Selecting previously unselected package libdw1t64:armhf. 793s Preparing to unpack .../39-libdw1t64_0.190-1.1build2_armhf.deb ... 793s Unpacking libdw1t64:armhf (0.190-1.1build2) ... 793s Selecting previously unselected package debugedit. 793s Preparing to unpack .../40-debugedit_1%3a5.0-5build1_armhf.deb ... 793s Unpacking debugedit (1:5.0-5build1) ... 793s Selecting previously unselected package dwz. 793s Preparing to unpack .../41-dwz_0.15-1build5_armhf.deb ... 793s Unpacking dwz (0.15-1build5) ... 793s Selecting previously unselected package gettext. 793s Preparing to unpack .../42-gettext_0.21-14ubuntu1_armhf.deb ... 793s Unpacking gettext (0.21-14ubuntu1) ... 793s Selecting previously unselected package intltool-debian. 793s Preparing to unpack .../43-intltool-debian_0.35.0+20060710.6_all.deb ... 793s Unpacking intltool-debian (0.35.0+20060710.6) ... 793s Selecting previously unselected package po-debconf. 793s Preparing to unpack .../44-po-debconf_1.0.21+nmu1_all.deb ... 793s Unpacking po-debconf (1.0.21+nmu1) ... 793s Selecting previously unselected package debhelper. 793s Preparing to unpack .../45-debhelper_13.14.1ubuntu5_all.deb ... 793s Unpacking debhelper (13.14.1ubuntu5) ... 793s Selecting previously unselected package dh-python. 793s Preparing to unpack .../46-dh-python_6.20231223ubuntu2_all.deb ... 793s Unpacking dh-python (6.20231223ubuntu2) ... 793s Selecting previously unselected package iconx. 793s Preparing to unpack .../47-iconx_9.4.3-7ubuntu1_armhf.deb ... 793s Unpacking iconx (9.4.3-7ubuntu1) ... 793s Selecting previously unselected package libexpat1-dev:armhf. 793s Preparing to unpack .../48-libexpat1-dev_2.6.1-2_armhf.deb ... 793s Unpacking libexpat1-dev:armhf (2.6.1-2) ... 793s Selecting previously unselected package libjs-jquery. 794s Preparing to unpack .../49-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 794s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 794s Selecting previously unselected package libjs-underscore. 794s Preparing to unpack .../50-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 794s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 794s Selecting previously unselected package libjs-sphinxdoc. 794s Preparing to unpack .../51-libjs-sphinxdoc_7.2.6-5_all.deb ... 794s Unpacking libjs-sphinxdoc (7.2.6-5) ... 794s Selecting previously unselected package libpython3.12t64:armhf. 794s Preparing to unpack .../52-libpython3.12t64_3.12.2-4build3_armhf.deb ... 794s Unpacking libpython3.12t64:armhf (3.12.2-4build3) ... 794s Selecting previously unselected package zlib1g-dev:armhf. 794s Preparing to unpack .../53-zlib1g-dev_1%3a1.3.dfsg-3.1ubuntu1_armhf.deb ... 794s Unpacking zlib1g-dev:armhf (1:1.3.dfsg-3.1ubuntu1) ... 794s Selecting previously unselected package libpython3.12-dev:armhf. 794s Preparing to unpack .../54-libpython3.12-dev_3.12.2-4build3_armhf.deb ... 794s Unpacking libpython3.12-dev:armhf (3.12.2-4build3) ... 794s Selecting previously unselected package libpython3-dev:armhf. 794s Preparing to unpack .../55-libpython3-dev_3.12.2-0ubuntu1_armhf.deb ... 794s Unpacking libpython3-dev:armhf (3.12.2-0ubuntu1) ... 794s Selecting previously unselected package libpython3-all-dev:armhf. 794s Preparing to unpack .../56-libpython3-all-dev_3.12.2-0ubuntu1_armhf.deb ... 794s Unpacking libpython3-all-dev:armhf (3.12.2-0ubuntu1) ... 794s Selecting previously unselected package pybuild-plugin-autopkgtest. 794s Preparing to unpack .../57-pybuild-plugin-autopkgtest_6.20231223ubuntu2_all.deb ... 794s Unpacking pybuild-plugin-autopkgtest (6.20231223ubuntu2) ... 794s Selecting previously unselected package python3-all. 794s Preparing to unpack .../58-python3-all_3.12.2-0ubuntu1_armhf.deb ... 794s Unpacking python3-all (3.12.2-0ubuntu1) ... 794s Selecting previously unselected package python3.12-dev. 794s Preparing to unpack .../59-python3.12-dev_3.12.2-4build3_armhf.deb ... 794s Unpacking python3.12-dev (3.12.2-4build3) ... 794s Selecting previously unselected package python3-dev. 794s Preparing to unpack .../60-python3-dev_3.12.2-0ubuntu1_armhf.deb ... 794s Unpacking python3-dev (3.12.2-0ubuntu1) ... 795s Selecting previously unselected package python3-all-dev. 795s Preparing to unpack .../61-python3-all-dev_3.12.2-0ubuntu1_armhf.deb ... 795s Unpacking python3-all-dev (3.12.2-0ubuntu1) ... 795s Selecting previously unselected package python3-iniconfig. 795s Preparing to unpack .../62-python3-iniconfig_1.1.1-2_all.deb ... 795s Unpacking python3-iniconfig (1.1.1-2) ... 795s Selecting previously unselected package python3-packaging. 795s Preparing to unpack .../63-python3-packaging_23.2-1_all.deb ... 795s Unpacking python3-packaging (23.2-1) ... 795s Selecting previously unselected package python3-pluggy. 795s Preparing to unpack .../64-python3-pluggy_1.4.0-1_all.deb ... 795s Unpacking python3-pluggy (1.4.0-1) ... 795s Selecting previously unselected package python3-pytest. 795s Preparing to unpack .../65-python3-pytest_8.0.2-1_all.deb ... 795s Unpacking python3-pytest (8.0.2-1) ... 795s Selecting previously unselected package tex-common. 795s Preparing to unpack .../66-tex-common_6.18_all.deb ... 795s Unpacking tex-common (6.18) ... 795s Selecting previously unselected package noweb. 795s Preparing to unpack .../67-noweb_2.12-4_armhf.deb ... 795s Unpacking noweb (2.12-4) ... 795s Selecting previously unselected package autopkgtest-satdep. 795s Preparing to unpack .../68-2-autopkgtest-satdep.deb ... 795s Unpacking autopkgtest-satdep (0) ... 795s Setting up dh-python (6.20231223ubuntu2) ... 796s Setting up python3-iniconfig (1.1.1-2) ... 796s Setting up libarchive-zip-perl (1.68-1) ... 796s Setting up libdebhelper-perl (13.14.1ubuntu5) ... 796s Setting up linux-libc-dev:armhf (6.8.0-20.20) ... 796s Setting up m4 (1.4.19-4) ... 796s Setting up python3-all (3.12.2-0ubuntu1) ... 796s Setting up libgomp1:armhf (14-20240315-1ubuntu1) ... 796s Setting up libdw1t64:armhf (0.190-1.1build2) ... 796s Setting up libpython3.12t64:armhf (3.12.2-4build3) ... 796s Setting up tex-common (6.18) ... 796s update-language: texlive-base not installed and configured, doing nothing! 796s Setting up autotools-dev (20220109.1) ... 796s Setting up python3-packaging (23.2-1) ... 797s Setting up rpcsvc-proto (1.4.2-0ubuntu6) ... 797s Setting up libmpc3:armhf (1.3.1-1) ... 797s Setting up libatomic1:armhf (14-20240315-1ubuntu1) ... 797s Setting up autopoint (0.21-14ubuntu1) ... 797s Setting up autoconf (2.71-3) ... 797s Setting up python3-pluggy (1.4.0-1) ... 797s Setting up libubsan1:armhf (14-20240315-1ubuntu1) ... 797s Setting up dwz (0.15-1build5) ... 797s Setting up libcrypt-dev:armhf (1:4.4.36-4) ... 797s Setting up libasan8:armhf (14-20240315-1ubuntu1) ... 797s Setting up debugedit (1:5.0-5build1) ... 797s Setting up libsub-override-perl (0.10-1) ... 797s Setting up iconx (9.4.3-7ubuntu1) ... 797s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 797s Setting up libisl23:armhf (0.26-3) ... 797s Setting up libc-dev-bin (2.39-0ubuntu6) ... 797s Setting up noweb (2.12-4) ... 797s Setting up libcc1-0:armhf (14-20240315-1ubuntu1) ... 797s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 797s Setting up automake (1:1.16.5-1.3ubuntu1) ... 797s update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode 797s Setting up libfile-stripnondeterminism-perl (1.13.1-1) ... 797s Setting up gettext (0.21-14ubuntu1) ... 797s Setting up cpp-13-arm-linux-gnueabihf (13.2.0-19ubuntu1) ... 797s Setting up python3-pytest (8.0.2-1) ... 798s Setting up intltool-debian (0.35.0+20060710.6) ... 798s Setting up libjs-sphinxdoc (7.2.6-5) ... 798s Setting up dh-strip-nondeterminism (1.13.1-1) ... 798s Setting up libgcc-13-dev:armhf (13.2.0-19ubuntu1) ... 798s Setting up libc6-dev:armhf (2.39-0ubuntu6) ... 798s Setting up cpp-arm-linux-gnueabihf (4:13.2.0-7ubuntu1) ... 798s Setting up libstdc++-13-dev:armhf (13.2.0-19ubuntu1) ... 798s Setting up cpp-13 (13.2.0-19ubuntu1) ... 798s Setting up po-debconf (1.0.21+nmu1) ... 798s Setting up gcc-13-arm-linux-gnueabihf (13.2.0-19ubuntu1) ... 798s Setting up libexpat1-dev:armhf (2.6.1-2) ... 798s Setting up gcc-13 (13.2.0-19ubuntu1) ... 798s Setting up zlib1g-dev:armhf (1:1.3.dfsg-3.1ubuntu1) ... 798s Setting up cpp (4:13.2.0-7ubuntu1) ... 798s Setting up gcc-arm-linux-gnueabihf (4:13.2.0-7ubuntu1) ... 798s Setting up g++-13-arm-linux-gnueabihf (13.2.0-19ubuntu1) ... 798s Setting up g++-arm-linux-gnueabihf (4:13.2.0-7ubuntu1) ... 798s Setting up g++-13 (13.2.0-19ubuntu1) ... 798s Setting up libtool (2.4.7-7) ... 798s Setting up libpython3.12-dev:armhf (3.12.2-4build3) ... 798s Setting up gcc (4:13.2.0-7ubuntu1) ... 798s Setting up dh-autoreconf (20) ... 798s Setting up python3.12-dev (3.12.2-4build3) ... 798s Setting up g++ (4:13.2.0-7ubuntu1) ... 798s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 798s Setting up build-essential (12.10ubuntu1) ... 798s Setting up libpython3-dev:armhf (3.12.2-0ubuntu1) ... 798s Setting up debhelper (13.14.1ubuntu5) ... 798s Setting up libpython3-all-dev:armhf (3.12.2-0ubuntu1) ... 798s Setting up python3-dev (3.12.2-0ubuntu1) ... 798s Setting up python3-all-dev (3.12.2-0ubuntu1) ... 798s Setting up pybuild-plugin-autopkgtest (6.20231223ubuntu2) ... 798s Setting up autopkgtest-satdep (0) ... 798s Processing triggers for man-db (2.12.0-3build4) ... 800s Processing triggers for install-info (7.1-3build1) ... 800s Processing triggers for libc-bin (2.39-0ubuntu6) ... 814s (Reading database ... 64033 files and directories currently installed.) 814s Removing autopkgtest-satdep (0) ... 819s autopkgtest [00:34:32]: test pybuild-autopkgtest: pybuild-autopkgtest 819s autopkgtest [00:34:32]: test pybuild-autopkgtest: [----------------------- 821s pybuild-autopkgtest 822s I: pybuild base:305: cd /tmp/autopkgtest.Z2leRL/autopkgtest_tmp/build; python3.12 -m pytest -v TestPyCIFRW.py 823s ============================= test session starts ============================== 823s platform linux -- Python 3.12.2, pytest-8.0.2, pluggy-1.4.0 -- /usr/bin/python3.12 823s cachedir: .pytest_cache 823s rootdir: /tmp/autopkgtest.Z2leRL/autopkgtest_tmp/build 823s collecting ... collected 182 items 823s 823s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 823s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 823s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 823s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 823s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 823s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 823s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 823s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 823s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 823s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 823s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 823s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 823s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 823s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 823s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 823s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 823s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 823s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 823s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 823s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 823s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 823s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 823s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 823s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 823s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 823s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 823s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 823s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 823s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 823s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 823s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 823s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 823s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 823s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 823s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 823s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 823s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 823s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 823s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 823s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 823s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 823s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 823s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 823s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 823s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 823s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 823s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 823s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 823s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 823s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 823s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 823s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 823s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 823s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 823s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 823s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 823s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 824s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 824s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 824s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 824s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 824s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 824s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 824s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 824s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 824s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 824s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 824s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 824s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 824s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 824s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 824s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 824s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 824s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 824s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 824s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 824s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 824s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 824s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 824s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 824s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 824s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 824s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 824s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 824s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 824s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 824s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 824s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 824s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 824s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 824s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 824s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 824s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 824s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 824s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 824s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 824s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 824s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 824s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 824s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 824s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 824s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 824s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 824s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 824s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 825s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 825s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 825s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 835s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 850s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 860s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 861s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 861s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 861s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 862s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 862s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 862s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 863s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 863s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 863s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 864s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 864s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 864s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 865s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 865s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 865s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 866s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 866s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 867s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 867s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 867s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion PASSED [ 71%] 867s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 867s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 867s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 867s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 868s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 870s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 871s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 872s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 874s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 876s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 879s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 879s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 880s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 882s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 883s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 884s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 886s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 887s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 888s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 890s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 890s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 903s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 908s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 915s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 921s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 928s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 935s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 943s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 950s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 959s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 965s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 972s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 978s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 984s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 984s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 991s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 997s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 1005s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 1014s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 1020s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 1026s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 1032s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 1040s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 1048s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 1055s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 1063s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 1069s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 1077s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 1083s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 1092s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 1092s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 1092s 1092s =============================== warnings summary =============================== 1092s TestPyCIFRW.py: 18 warnings 1092s :8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 1092s 1092s TestPyCIFRW.py: 10196 warnings 1092s /usr/lib/python3/dist-packages/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 1092s return numpy.matrix(input_arg),True 1092s 1092s TestPyCIFRW.py: 4975 warnings 1092s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:69: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 1092s return matrix(data, dtype=dtype, copy=False) 1092s 1092s TestPyCIFRW.py: 20 warnings 1092s :3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 1092s 1092s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 1092s ==== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 268.36s (0:04:28) ===== 1092s autopkgtest [00:39:05]: test pybuild-autopkgtest: -----------------------] 1096s pybuild-autopkgtest PASS 1096s autopkgtest [00:39:09]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 1099s autopkgtest [00:39:12]: @@@@@@@@@@@@@@@@@@@@ summary 1099s command1 PASS 1099s pybuild-autopkgtest PASS