{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pa3" } "basis-atom-coordinates" { "source-value" [ [ 0.163915 0.179631 0.72174 ] [ 0.163915 0.320369 0.22174 ] [ 0.179631 0.72174 0.163915 ] [ 0.179631 0.77826 0.663915 ] [ 0.22174 0.163915 0.320369 ] [ 0.22174 0.336085 0.820369 ] [ 0.27826 0.663915 0.320369 ] [ 0.27826 0.836085 0.820369 ] [ 0.320369 0.22174 0.163915 ] [ 0.320369 0.27826 0.663915 ] [ 0.336085 0.820369 0.22174 ] [ 0.336085 0.679631 0.72174 ] [ 0.663915 0.179631 0.77826 ] [ 0.663915 0.320369 0.27826 ] [ 0.679631 0.72174 0.336085 ] [ 0.679631 0.77826 0.836085 ] [ 0.72174 0.163915 0.179631 ] [ 0.72174 0.336085 0.679631 ] [ 0.77826 0.663915 0.179631 ] [ 0.77826 0.836085 0.679631 ] [ 0.820369 0.22174 0.336085 ] [ 0.820369 0.27826 0.836085 ] [ 0.836085 0.679631 0.77826 ] [ 0.836085 0.820369 0.27826 ] [ 0.240914 0.759086 0.259086 ] [ 0.240914 0.740914 0.759086 ] [ 0.259086 0.259086 0.259086 ] [ 0.259086 0.240914 0.759086 ] [ 0.740914 0.740914 0.740914 ] [ 0.740914 0.759086 0.240914 ] [ 0.759086 0.240914 0.740914 ] [ 0.759086 0.259086 0.240914 ] [ 0.075306 0.924694 0.424694 ] [ 0.075306 0.575306 0.924694 ] [ 0.424694 0.075306 0.924694 ] [ 0.424694 0.424694 0.424694 ] [ 0.575306 0.575306 0.575306 ] [ 0.575306 0.924694 0.075306 ] [ 0.924694 0.075306 0.575306 ] [ 0.924694 0.424694 0.075306 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.583808 "source-unit" "angstrom" } }