{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/amd" } "basis-atom-coordinates" { "source-value" [ [ 0.172155 0.922155 0.625 ] [ 0.827845 0.577845 0.625 ] [ 0.327845 0.922155 0.875 ] [ 0.172155 0.077845 0.375 ] [ 0.172155 0.577845 0.625 ] [ 0.672155 0.922155 0.875 ] [ 0.327845 0.577845 0.875 ] [ 0.327845 0.422155 0.125 ] [ 0 0.489973 0.834306 ] [ 0.5 0.510027 0.334306 ] [ 0.239973 0.25 0.915694 ] [ 0.239973 0.75 0.084306 ] [ 0.260027 0.25 0.584306 ] [ 0 0.989973 0.165694 ] [ 0.5 0.010027 0.665694 ] [ 0.260027 0.75 0.415694 ] [ 0.672155 0.422155 0.125 ] [ 0.327845 0.077845 0.125 ] [ 0.827845 0.422155 0.375 ] [ 0.672155 0.577845 0.875 ] [ 0.672155 0.077845 0.125 ] [ 0.172155 0.422155 0.375 ] [ 0.827845 0.077845 0.375 ] [ 0.827845 0.922155 0.625 ] [ 0.5 0.989973 0.334306 ] [ 0 0.010027 0.834306 ] [ 0.739973 0.75 0.415694 ] [ 0.739973 0.25 0.584306 ] [ 0.760027 0.75 0.084306 ] [ 0.5 0.489973 0.665694 ] [ 0 0.510027 0.165694 ] [ 0.760027 0.25 0.915694 ] [ 0.5 0.626653 0.094268 ] [ 0.5 0.873347 0.094268 ] [ 0.376653 0.75 0.655732 ] [ 0.876653 0.75 0.844268 ] [ 0.123347 0.75 0.844268 ] [ 0 0.626653 0.405732 ] [ 0 0.873347 0.405732 ] [ 0.623347 0.75 0.655732 ] [ 0 0.126653 0.594268 ] [ 0 0.373347 0.594268 ] [ 0.876653 0.25 0.155732 ] [ 0.376653 0.25 0.344268 ] [ 0.623347 0.25 0.344268 ] [ 0.5 0.126653 0.905732 ] [ 0.5 0.373347 0.905732 ] [ 0.123347 0.25 0.155732 ] [ 0.25 0.103409 0.75 ] [ 0.646591 0.5 0.5 ] [ 0.353409 0 0.5 ] [ 0.25 0.896591 0.25 ] [ 0.25 0.396591 0.75 ] [ 0.353409 0.5 0.5 ] [ 0.146591 0.5 0 ] [ 0.75 0.103409 0.75 ] [ 0 0.25 0.875 ] [ 0.5 0.25 0.625 ] [ 0.5 0.75 0.875 ] [ 0 0.75 0.625 ] [ 0.75 0.603409 0.25 ] [ 0.146591 0 0 ] [ 0.853409 0.5 0 ] [ 0.75 0.396591 0.75 ] [ 0.75 0.896591 0.25 ] [ 0.853409 0 0 ] [ 0.646591 0 0.5 ] [ 0.25 0.603409 0.25 ] [ 0.5 0.75 0.375 ] [ 0 0.75 0.125 ] [ 0 0.25 0.375 ] [ 0.5 0.25 0.125 ] [ 0.5 0.526716 0.170056 ] [ 0 0.473284 0.670056 ] [ 0.276716 0.75 0.579944 ] [ 0.276716 0.25 0.420056 ] [ 0.223284 0.75 0.920056 ] [ 0.5 0.026716 0.829944 ] [ 0 0.973284 0.329944 ] [ 0.223284 0.25 0.079944 ] [ 0 0.75 0.888837 ] [ 0.5 0.75 0.138837 ] [ 0.5 0.75 0.611163 ] [ 0 0.75 0.361163 ] [ 0.116439 0.890118 0.458014 ] [ 0.883561 0.609882 0.458014 ] [ 0.140118 0.866439 0.791986 ] [ 0.140118 0.133561 0.208014 ] [ 0.640118 0.866439 0.708014 ] [ 0.859882 0.633561 0.791986 ] [ 0.116439 0.609882 0.458014 ] [ 0.140118 0.633561 0.791986 ] [ 0.359882 0.366439 0.291986 ] [ 0.359882 0.633561 0.708014 ] [ 0.616439 0.890118 0.041986 ] [ 0.383561 0.609882 0.041986 ] [ 0.359882 0.866439 0.708014 ] [ 0.383561 0.890118 0.041986 ] [ 0.116439 0.109882 0.541986 ] [ 0.383561 0.390118 0.958014 ] [ 0 0.026716 0.670056 ] [ 0.5 0.973284 0.170056 ] [ 0.776716 0.25 0.079944 ] [ 0.776716 0.75 0.920056 ] [ 0.723284 0.25 0.420056 ] [ 0 0.526716 0.329944 ] [ 0.5 0.473284 0.829944 ] [ 0.723284 0.75 0.579944 ] [ 0.5 0.25 0.388837 ] [ 0 0.25 0.638837 ] [ 0 0.25 0.111163 ] [ 0.5 0.25 0.861163 ] [ 0.616439 0.390118 0.958014 ] [ 0.383561 0.109882 0.958014 ] [ 0.640118 0.366439 0.291986 ] [ 0.640118 0.633561 0.708014 ] [ 0.140118 0.366439 0.208014 ] [ 0.359882 0.133561 0.291986 ] [ 0.616439 0.109882 0.958014 ] [ 0.640118 0.133561 0.291986 ] [ 0.859882 0.866439 0.791986 ] [ 0.859882 0.133561 0.208014 ] [ 0.116439 0.390118 0.541986 ] [ 0.883561 0.109882 0.541986 ] [ 0.859882 0.366439 0.208014 ] [ 0.883561 0.390118 0.541986 ] [ 0.616439 0.609882 0.041986 ] [ 0.883561 0.890118 0.458014 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.3592046387 "source-unit" "angstrom" } "c" { "source-value" 14.7970496494 "source-unit" "angstrom" } }