{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.186291 0.5 0.095354 ] [ 0 0 0 ] [ 0.813709 0.5 0.904646 ] [ 0.192447 0 0.600013 ] [ 0.807553 0 0.399987 ] [ 0 0.5 0.5 ] [ 0.686291 0 0.095354 ] [ 0.5 0.5 0 ] [ 0.313709 0 0.904646 ] [ 0.692447 0.5 0.600013 ] [ 0.307553 0.5 0.399987 ] [ 0.5 0 0.5 ] [ 0.105607 0 0.288151 ] [ 0.894393 0 0.711849 ] [ 0.100036 0.5 0.814937 ] [ 0.899964 0.5 0.185063 ] [ 0.605607 0.5 0.288151 ] [ 0.394393 0.5 0.711849 ] [ 0.600036 0 0.814937 ] [ 0.399964 0 0.185063 ] [ 0.04148 0.5 0.199894 ] [ 0.048175 0 0.646226 ] [ 0.246379 0 0.275169 ] [ 0.150338 0.5 0.460082 ] [ 0.951825 0 0.353774 ] [ 0.95852 0.5 0.800106 ] [ 0.849662 0.5 0.539918 ] [ 0.160914 0 0.902918 ] [ 0.839086 0 0.097082 ] [ 0.753621 0 0.724831 ] [ 0.54148 0 0.199894 ] [ 0.548175 0.5 0.646226 ] [ 0.746379 0.5 0.275169 ] [ 0.650338 0 0.460082 ] [ 0.451825 0.5 0.353774 ] [ 0.45852 0 0.800106 ] [ 0.349662 0 0.539918 ] [ 0.660914 0.5 0.902918 ] [ 0.339086 0.5 0.097082 ] [ 0.253621 0.5 0.724831 ] [ 0.784348 0.783731 0.724845 ] [ 0.79442 0.5 0.496571 ] [ 0.215652 0.216269 0.275155 ] [ 0.990288 0 0.613987 ] [ 0.897214 0 0.131323 ] [ 0.987431 0.282187 0.813867 ] [ 0.900583 0.5 0.766455 ] [ 0.077742 0.21808 0.658893 ] [ 0.987431 0.717813 0.813867 ] [ 0.077742 0.78192 0.658893 ] [ 0.121382 0.282298 0.441082 ] [ 0.215652 0.783731 0.275155 ] [ 0.922258 0.78192 0.341107 ] [ 0.878618 0.717702 0.558918 ] [ 0.102786 0 0.868677 ] [ 0.810621 0.218967 0.083156 ] [ 0.012569 0.717813 0.186133 ] [ 0.189379 0.781033 0.916844 ] [ 0.878618 0.282298 0.558918 ] [ 0.009712 0 0.386013 ] [ 0.806059 0.5 0.279821 ] [ 0.012569 0.282187 0.186133 ] [ 0.099417 0.5 0.233545 ] [ 0.20558 0.5 0.503429 ] [ 0.922258 0.21808 0.341107 ] [ 0.784348 0.216269 0.724845 ] [ 0.189379 0.218967 0.916844 ] [ 0.121382 0.717702 0.441082 ] [ 0.193941 0.5 0.720179 ] [ 0.810621 0.781033 0.083156 ] [ 0.284348 0.283731 0.724845 ] [ 0.29442 0 0.496571 ] [ 0.715652 0.716269 0.275155 ] [ 0.490288 0.5 0.613987 ] [ 0.397214 0.5 0.131323 ] [ 0.487431 0.782187 0.813867 ] [ 0.400583 0 0.766455 ] [ 0.577742 0.71808 0.658893 ] [ 0.487431 0.217813 0.813867 ] [ 0.577742 0.28192 0.658893 ] [ 0.621382 0.782298 0.441082 ] [ 0.715652 0.283731 0.275155 ] [ 0.422258 0.28192 0.341107 ] [ 0.378618 0.217702 0.558918 ] [ 0.602786 0.5 0.868677 ] [ 0.310621 0.718967 0.083156 ] [ 0.512569 0.217813 0.186133 ] [ 0.689379 0.281033 0.916844 ] [ 0.378618 0.782298 0.558918 ] [ 0.509712 0.5 0.386013 ] [ 0.306059 0 0.279821 ] [ 0.512569 0.782187 0.186133 ] [ 0.599417 0 0.233545 ] [ 0.70558 0 0.503429 ] [ 0.422258 0.71808 0.341107 ] [ 0.284348 0.716269 0.724845 ] [ 0.689379 0.718967 0.916844 ] [ 0.621382 0.217702 0.441082 ] [ 0.693941 0 0.720179 ] [ 0.310621 0.281033 0.083156 ] [ 0.073626 0.5 0.983357 ] [ 0.125336 0 0.114567 ] [ 0.926374 0.5 0.016643 ] [ 0.874664 0 0.885433 ] [ 0.573626 0 0.983357 ] [ 0.625336 0.5 0.114567 ] [ 0.426374 0 0.016643 ] [ 0.374664 0.5 0.885433 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "La" "La" "La" "La" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 21.7091891637 "source-unit" "angstrom" } "b" { "source-value" 5.16351781 "source-unit" "angstrom" } "c" { "source-value" 13.4567994358 "source-unit" "angstrom" } "beta" { "source-value" 94.7931999476 "source-unit" "degree" } }