{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmb" } "basis-atom-coordinates" { "source-value" [ [ 0.535017 0 0.75 ] [ 0.464983 0.5 0.25 ] [ 0.464983 0 0.25 ] [ 0.535017 0.5 0.75 ] [ 0.000038 0.25 0.264599 ] [ 0.000038 0.75 0.235401 ] [ 0.320821 0.75 0.080251 ] [ 0.320821 0.25 0.419749 ] [ 0.679179 0.25 0.919749 ] [ 0.679179 0.75 0.580251 ] [ 0.799301 0.495096 0.423291 ] [ 0.799301 0.504904 0.076709 ] [ 0.200699 0.995096 0.576709 ] [ 0.200699 0.004904 0.923291 ] [ 0.200699 0.504904 0.576709 ] [ 0.200699 0.495096 0.923291 ] [ 0.799301 0.004904 0.423291 ] [ 0.799301 0.995096 0.076709 ] [ 0.999962 0.75 0.735401 ] [ 0.999962 0.25 0.764599 ] [ 0.229224 0.75 0.40662 ] [ 0.229224 0.25 0.09338 ] [ 0.770776 0.25 0.59338 ] [ 0.770776 0.75 0.90662 ] [ 0.352003 0.75 0.676035 ] [ 0.352003 0.25 0.823965 ] [ 0.647997 0.25 0.323965 ] [ 0.647997 0.75 0.176035 ] [ 0.968272 0.25 0.510895 ] [ 0.968272 0.75 0.989105 ] [ 0.513707 0.75 0.445784 ] [ 0.513707 0.25 0.054216 ] [ 0.486293 0.25 0.554216 ] [ 0.486293 0.75 0.945784 ] [ 0.846645 0.469382 0.654336 ] [ 0.846645 0.530618 0.845664 ] [ 0.153355 0.969382 0.345664 ] [ 0.153355 0.030618 0.154336 ] [ 0.153355 0.530618 0.345664 ] [ 0.153355 0.469382 0.154336 ] [ 0.846645 0.030618 0.654336 ] [ 0.846645 0.969382 0.845664 ] [ 0.031728 0.75 0.489105 ] [ 0.031728 0.25 0.010895 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Nb" "Nb" "Nb" "Nb" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.51228872 "source-unit" "angstrom" } "b" { "source-value" 7.334456 "source-unit" "angstrom" } "c" { "source-value" 18.03005463 "source-unit" "angstrom" } }