{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.501802 0.25 0.507476 ] [ 0.498198 0.75 0.492524 ] [ 0.912278 0.25 0.148071 ] [ 0.087722 0.75 0.851929 ] [ 0.407923 0.25 0.135838 ] [ 0.592077 0.75 0.864162 ] [ 0.97717 0.578544 0.409348 ] [ 0.02283 0.078544 0.590652 ] [ 0.02283 0.421456 0.590652 ] [ 0.97717 0.921456 0.409348 ] [ 0.325561 0.25 0.796712 ] [ 0.177274 0.75 0.203402 ] [ 0.674439 0.75 0.203288 ] [ 0.822726 0.25 0.796598 ] [ 0.206732 0.998701 0.317885 ] [ 0.793268 0.498701 0.682115 ] [ 0.396465 0.75 0.087413 ] [ 0.603535 0.25 0.912587 ] [ 0.8973 0.75 0.087293 ] [ 0.1027 0.25 0.912707 ] [ 0.702132 0.501184 0.317804 ] [ 0.297868 0.001184 0.682196 ] [ 0.297868 0.498816 0.682196 ] [ 0.702132 0.998816 0.317804 ] [ 0.206732 0.501299 0.317885 ] [ 0.793268 0.001299 0.682115 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.59289596106 "source-unit" "angstrom" } "b" { "source-value" 7.37054213 "source-unit" "angstrom" } "c" { "source-value" 11.6420436597 "source-unit" "angstrom" } "beta" { "source-value" 99.3807542057 "source-unit" "degree" } }