{ "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 0.170244 0.170244 ] [ 0.829756 0 0.170244 ] [ 0.383944 0.883944 0.883944 ] [ 0.829756 0 0.829756 ] [ 0.116056 0.616056 0.883944 ] [ 0.829756 0.829756 0 ] [ 0.170244 0 0.829756 ] [ 0 0.829756 0.170244 ] [ 0.170244 0.170244 0 ] [ 0.170244 0.829756 0 ] [ 0 0.829756 0.829756 ] [ 0 0.170244 0.829756 ] [ 0.616056 0.383944 0.383944 ] [ 0 0 0 ] [ 0.170244 0 0.170244 ] [ 0.883944 0.383944 0.116056 ] [ 0.383944 0.616056 0.616056 ] [ 0.883944 0.116056 0.383944 ] [ 0.829756 0.170244 0 ] [ 0.116056 0.883944 0.616056 ] [ 0.616056 0.116056 0.116056 ] [ 0 0.670244 0.670244 ] [ 0.829756 0.5 0.670244 ] [ 0.383944 0.383944 0.383944 ] [ 0.829756 0.5 0.329756 ] [ 0.116056 0.116056 0.383944 ] [ 0.829756 0.329756 0.5 ] [ 0.170244 0.5 0.329756 ] [ 0 0.329756 0.670244 ] [ 0.170244 0.670244 0.5 ] [ 0.170244 0.329756 0.5 ] [ 0 0.329756 0.329756 ] [ 0 0.670244 0.329756 ] [ 0.616056 0.883944 0.883944 ] [ 0 0.5 0.5 ] [ 0.170244 0.5 0.670244 ] [ 0.883944 0.883944 0.616056 ] [ 0.383944 0.116056 0.116056 ] [ 0.883944 0.616056 0.883944 ] [ 0.829756 0.670244 0.5 ] [ 0.116056 0.383944 0.116056 ] [ 0.616056 0.616056 0.616056 ] [ 0.5 0.170244 0.670244 ] [ 0.329756 0 0.670244 ] [ 0.883944 0.883944 0.383944 ] [ 0.329756 0 0.329756 ] [ 0.616056 0.616056 0.383944 ] [ 0.329756 0.829756 0.5 ] [ 0.670244 0 0.329756 ] [ 0.5 0.829756 0.670244 ] [ 0.670244 0.170244 0.5 ] [ 0.670244 0.829756 0.5 ] [ 0.5 0.829756 0.329756 ] [ 0.5 0.170244 0.329756 ] [ 0.116056 0.383944 0.883944 ] [ 0.5 0 0.5 ] [ 0.670244 0 0.670244 ] [ 0.383944 0.383944 0.616056 ] [ 0.883944 0.616056 0.116056 ] [ 0.383944 0.116056 0.883944 ] [ 0.329756 0.170244 0.5 ] [ 0.616056 0.883944 0.116056 ] [ 0.116056 0.116056 0.616056 ] [ 0.5 0.670244 0.170244 ] [ 0.329756 0.5 0.170244 ] [ 0.883944 0.383944 0.883944 ] [ 0.329756 0.5 0.829756 ] [ 0.616056 0.116056 0.883944 ] [ 0.329756 0.329756 0 ] [ 0.670244 0.5 0.829756 ] [ 0.5 0.329756 0.170244 ] [ 0.670244 0.670244 0 ] [ 0.670244 0.329756 0 ] [ 0.5 0.329756 0.829756 ] [ 0.5 0.670244 0.829756 ] [ 0.116056 0.883944 0.383944 ] [ 0.5 0.5 0 ] [ 0.670244 0.5 0.170244 ] [ 0.383944 0.883944 0.116056 ] [ 0.883944 0.116056 0.616056 ] [ 0.383944 0.616056 0.383944 ] [ 0.329756 0.670244 0 ] [ 0.616056 0.383944 0.616056 ] [ 0.116056 0.616056 0.116056 ] [ 0.75 0.25 0.25 ] [ 0.25 0.75 0.75 ] [ 0.75 0.75 0.75 ] [ 0.25 0.25 0.25 ] [ 0.25 0.25 0.75 ] [ 0.75 0.75 0.25 ] [ 0.25 0.75 0.25 ] [ 0.75 0.25 0.75 ] [ 0.722837 0 0 ] [ 0 0.722837 0 ] [ 0 0 0.722837 ] [ 0 0 0.277163 ] [ 0 0.277163 0 ] [ 0.277163 0 0 ] [ 0.722837 0.5 0.5 ] [ 0 0.222837 0.5 ] [ 0 0.5 0.222837 ] [ 0 0.5 0.777163 ] [ 0 0.777163 0.5 ] [ 0.277163 0.5 0.5 ] [ 0.222837 0 0.5 ] [ 0.5 0.722837 0.5 ] [ 0.5 0 0.222837 ] [ 0.5 0 0.777163 ] [ 0.5 0.277163 0.5 ] [ 0.777163 0 0.5 ] [ 0.222837 0.5 0 ] [ 0.5 0.222837 0 ] [ 0.5 0.5 0.722837 ] [ 0.5 0.5 0.277163 ] [ 0.5 0.777163 0 ] [ 0.777163 0.5 0 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" ] } "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" 10.4987197908 "source-unit" "angstrom" } }