{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ibmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.383244 ] [ 0.5 0 0.116756 ] [ 0.5 0.5 0.116756 ] [ 0 0.5 0.383244 ] [ 0.25 0.25 0.75 ] [ 0.25 0.25 0.25 ] [ 0.5 0.5 0.883244 ] [ 0 0.5 0.616756 ] [ 0 0 0.616756 ] [ 0.5 0 0.883244 ] [ 0.75 0.75 0.25 ] [ 0.75 0.75 0.75 ] [ 0 0 0.176426 ] [ 0.5 0 0.323574 ] [ 0.5 0.5 0.323574 ] [ 0 0.5 0.176426 ] [ 0.336343 0.25 0 ] [ 0.163657 0.25 0.5 ] [ 0.5 0.5 0.676426 ] [ 0 0.5 0.823574 ] [ 0 0 0.823574 ] [ 0.5 0 0.676426 ] [ 0.836343 0.75 0.5 ] [ 0.663657 0.75 0 ] [ 0.211955 0.25 0.901337 ] [ 0.211955 0.25 0.098663 ] [ 0.288045 0.25 0.598663 ] [ 0.288045 0.25 0.401337 ] [ 0.692947 0.025801 0.385941 ] [ 0.192947 0.974199 0.114059 ] [ 0.807053 0.025801 0.114059 ] [ 0.307053 0.974199 0.385941 ] [ 0.807053 0.474199 0.114059 ] [ 0.307053 0.525801 0.385941 ] [ 0.692947 0.474199 0.385941 ] [ 0.192947 0.525801 0.114059 ] [ 0.020729 0.372595 0.5 ] [ 0.020729 0.127405 0.5 ] [ 0.479271 0.372595 0 ] [ 0.479271 0.127405 0 ] [ 0.034039 0.389116 0.258427 ] [ 0.534039 0.610884 0.241573 ] [ 0.465961 0.389116 0.241573 ] [ 0.965961 0.610884 0.258427 ] [ 0.465961 0.110884 0.241573 ] [ 0.965961 0.889116 0.258427 ] [ 0.034039 0.110884 0.258427 ] [ 0.534039 0.889116 0.241573 ] [ 0.711955 0.75 0.401337 ] [ 0.711955 0.75 0.598663 ] [ 0.788045 0.75 0.098663 ] [ 0.788045 0.75 0.901337 ] [ 0.192947 0.525801 0.885941 ] [ 0.692947 0.474199 0.614059 ] [ 0.307053 0.525801 0.614059 ] [ 0.807053 0.474199 0.885941 ] [ 0.307053 0.974199 0.614059 ] [ 0.807053 0.025801 0.885941 ] [ 0.192947 0.974199 0.885941 ] [ 0.692947 0.025801 0.614059 ] [ 0.520729 0.872595 0 ] [ 0.520729 0.627405 0 ] [ 0.979271 0.872595 0.5 ] [ 0.979271 0.627405 0.5 ] [ 0.534039 0.889116 0.758427 ] [ 0.034039 0.110884 0.741573 ] [ 0.965961 0.889116 0.741573 ] [ 0.465961 0.110884 0.758427 ] [ 0.965961 0.610884 0.741573 ] [ 0.465961 0.389116 0.758427 ] [ 0.534039 0.610884 0.758427 ] [ 0.034039 0.389116 0.741573 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" 6.40605881858 "source-unit" "angstrom" } "b" { "source-value" 10.5902765753 "source-unit" "angstrom" } "c" { "source-value" 13.174925019 "source-unit" "angstrom" } }