{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imcm" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.25 0.25 ] [ 0.75 0.25 0.75 ] [ 0 0 0.5 ] [ 0.5 0 0.5 ] [ 0.25 0.75 0.75 ] [ 0.25 0.75 0.25 ] [ 0.5 0.5 0 ] [ 0 0.5 0 ] [ 0.25 0.25 0.75 ] [ 0.25 0.25 0.25 ] [ 0.75 0.75 0.25 ] [ 0.75 0.75 0.75 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0 ] [ 0 0 0 ] [ 0.050341 0.186717 0.865925 ] [ 0.050341 0.313283 0.634075 ] [ 0.449659 0.186717 0.134075 ] [ 0.449659 0.313283 0.365925 ] [ 0.449659 0.313283 0.634075 ] [ 0.449659 0.186717 0.865925 ] [ 0.050341 0.313283 0.365925 ] [ 0.050341 0.186717 0.134075 ] [ 0.75 0.397824 0.5 ] [ 0.75 0.102176 0 ] [ 0.25 0.480092 0.158963 ] [ 0.25 0.019908 0.341037 ] [ 0.75 0.980092 0.341037 ] [ 0.75 0.519908 0.158963 ] [ 0.550341 0.686717 0.365925 ] [ 0.550341 0.813283 0.134075 ] [ 0.949659 0.686717 0.634075 ] [ 0.949659 0.813283 0.865925 ] [ 0.949659 0.813283 0.134075 ] [ 0.949659 0.686717 0.365925 ] [ 0.550341 0.813283 0.865925 ] [ 0.550341 0.686717 0.634075 ] [ 0.25 0.897824 0 ] [ 0.25 0.602176 0.5 ] [ 0.75 0.980092 0.658963 ] [ 0.75 0.519908 0.841037 ] [ 0.25 0.480092 0.841037 ] [ 0.25 0.019908 0.658963 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Fe" "Fe" "Fe" "Fe" "Ni" "Ni" "Ni" "Ni" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.2956285766 "source-unit" "angstrom" } "b" { "source-value" 7.55600519249 "source-unit" "angstrom" } "c" { "source-value" 10.423726653 "source-unit" "angstrom" } }