{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fm-3m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0.773085 ] [ 0 0.773085 0 ] [ 0 0.226915 0 ] [ 0 0 0.226915 ] [ 0.226915 0 0 ] [ 0.773085 0 0 ] [ 0 0.5 0.273085 ] [ 0 0.273085 0.5 ] [ 0 0.726915 0.5 ] [ 0 0.5 0.726915 ] [ 0.226915 0.5 0.5 ] [ 0.773085 0.5 0.5 ] [ 0.5 0 0.273085 ] [ 0.5 0.773085 0.5 ] [ 0.5 0.226915 0.5 ] [ 0.5 0 0.726915 ] [ 0.726915 0 0.5 ] [ 0.273085 0 0.5 ] [ 0.5 0.5 0.773085 ] [ 0.5 0.273085 0 ] [ 0.5 0.726915 0 ] [ 0.5 0.5 0.226915 ] [ 0.726915 0.5 0 ] [ 0.273085 0.5 0 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ti" "Ti" "Ti" "Ti" "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" } "short-name" { "source-value" [ "fcc" ] } "a" { "source-value" 8.33097915074 "source-unit" "angstrom" } }