{ "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 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0.342827 0.157173 0.842827 ] [ 0.157173 0.842827 0.342827 ] [ 0.842827 0.342827 0.157173 ] [ 0.657173 0.657173 0.657173 ] [ 0.342827 0.342827 0.342827 ] [ 0.157173 0.657173 0.842827 ] [ 0.842827 0.157173 0.657173 ] [ 0.657173 0.842827 0.157173 ] ] } "species" { "source-value" [ "Pd" "Pd" "Pd" "Pd" "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" 5.36994729 "source-unit" "angstrom" } }