{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fddd" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.364881 ] [ 0.5 0.5 0.135119 ] [ 0.25 0.25 0.385119 ] [ 0.25 0.25 0.114881 ] [ 0 0 0.864881 ] [ 0.5 0 0.635119 ] [ 0.25 0.75 0.885119 ] [ 0.25 0.75 0.614881 ] [ 0.5 0 0.364881 ] [ 0 0 0.135119 ] [ 0.75 0.75 0.385119 ] [ 0.75 0.75 0.114881 ] [ 0.5 0.5 0.864881 ] [ 0 0.5 0.635119 ] [ 0.75 0.25 0.885119 ] [ 0.75 0.25 0.614881 ] [ 0.814582 0.056365 0.443174 ] [ 0.314582 0.943635 0.056826 ] [ 0.685418 0.056365 0.056826 ] [ 0.185418 0.943635 0.443174 ] [ 0.935418 0.193635 0.306826 ] [ 0.564582 0.306365 0.306826 ] [ 0.564582 0.193635 0.193174 ] [ 0.935418 0.306365 0.193174 ] [ 0.814582 0.556365 0.943174 ] [ 0.314582 0.443635 0.556826 ] [ 0.685418 0.556365 0.556826 ] [ 0.185418 0.443635 0.943174 ] [ 0.935418 0.693635 0.806826 ] [ 0.564582 0.806365 0.806826 ] [ 0.564582 0.693635 0.693174 ] [ 0.935418 0.806365 0.693174 ] [ 0.314582 0.556365 0.443174 ] [ 0.814582 0.443635 0.056826 ] [ 0.185418 0.556365 0.056826 ] [ 0.685418 0.443635 0.443174 ] [ 0.435418 0.693635 0.306826 ] [ 0.064582 0.806365 0.306826 ] [ 0.064582 0.693635 0.193174 ] [ 0.435418 0.806365 0.193174 ] [ 0.314582 0.056365 0.943174 ] [ 0.814582 0.943635 0.556826 ] [ 0.185418 0.056365 0.556826 ] [ 0.685418 0.943635 0.943174 ] [ 0.435418 0.193635 0.806826 ] [ 0.064582 0.306365 0.806826 ] [ 0.064582 0.193635 0.693174 ] [ 0.435418 0.306365 0.693174 ] [ 0.485288 0.25 0.25 ] [ 0.264712 0.5 0 ] [ 0.014712 0.25 0.25 ] [ 0.735288 0.5 0 ] [ 0.485288 0.75 0.75 ] [ 0.264712 0 0.5 ] [ 0.014712 0.75 0.75 ] [ 0.735288 0 0.5 ] [ 0.985288 0.75 0.25 ] [ 0.764712 0 0 ] [ 0.514712 0.75 0.25 ] [ 0.235288 0 0 ] [ 0.985288 0.25 0.75 ] [ 0.764712 0.5 0.5 ] [ 0.514712 0.25 0.75 ] [ 0.235288 0.5 0.5 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "H" "H" "H" "H" "H" "H" "H" "H" "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" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.20018368857 "source-unit" "angstrom" } "b" { "source-value" 8.67938900846 "source-unit" "angstrom" } "c" { "source-value" 11.1321612248 "source-unit" "angstrom" } }