{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0 0.75 0.070852 ] [ 0 0.25 0.929148 ] [ 0.5 0.25 0.429148 ] [ 0.5 0.75 0.570852 ] [ 0 0.75 0.317679 ] [ 0 0.25 0.682321 ] [ 0.5 0.75 0.817679 ] [ 0.5 0.25 0.182321 ] [ 0.742085 0.408565 0.059162 ] [ 0.742085 0.908565 0.940838 ] [ 0.747232 0.913768 0.198127 ] [ 0.747232 0.413768 0.801873 ] [ 0.752768 0.413768 0.301873 ] [ 0.752768 0.913768 0.698127 ] [ 0.757915 0.908565 0.440838 ] [ 0.757915 0.408565 0.559162 ] [ 0.242085 0.591435 0.440838 ] [ 0.242085 0.091435 0.559162 ] [ 0.247232 0.586232 0.698127 ] [ 0.247232 0.086232 0.301873 ] [ 0.252768 0.586232 0.198127 ] [ 0.252768 0.086232 0.801873 ] [ 0.257915 0.091435 0.059162 ] [ 0.257915 0.591435 0.940838 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Ca" "Ca" "Ca" "Ca" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.19542111 "source-unit" "angstrom" } "b" { "source-value" 7.94285832 "source-unit" "angstrom" } "c" { "source-value" 18.83531628 "source-unit" "angstrom" } }