{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.140126 0.75 ] [ 0.5 0.859874 0.25 ] [ 0.834734 0.751561 0.004115 ] [ 0.165266 0.751561 0.495885 ] [ 0.834734 0.248439 0.504115 ] [ 0.165266 0.248439 0.995885 ] [ 0.264966 0.336398 0.850897 ] [ 0.470199 0.841613 0.882875 ] [ 0.787119 0.415553 0.912915 ] [ 0.934005 0.970122 0.873685 ] [ 0.065995 0.970122 0.626315 ] [ 0.212881 0.415553 0.587085 ] [ 0.529801 0.841613 0.617125 ] [ 0.735034 0.336398 0.649103 ] [ 0.264966 0.663602 0.350897 ] [ 0.470199 0.158387 0.382875 ] [ 0.787119 0.584447 0.412915 ] [ 0.934005 0.029878 0.373685 ] [ 0.065995 0.029878 0.126315 ] [ 0.212881 0.584447 0.087085 ] [ 0.529801 0.158387 0.117125 ] [ 0.735034 0.663602 0.149103 ] ] } "species" { "source-value" [ "Ba" "Ba" "La" "La" "La" "La" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.9587888 "source-unit" "angstrom" } "b" { "source-value" 7.94857075 "source-unit" "angstrom" } "c" { "source-value" 15.91452642 "source-unit" "angstrom" } "beta" { "source-value" 113.12424283 "source-unit" "degree" } }