{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fm-3c" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.75 0.75 ] [ 0.75 0.25 0.25 ] [ 0.25 0.25 0.25 ] [ 0.75 0.75 0.75 ] [ 0.75 0.75 0.25 ] [ 0.25 0.25 0.75 ] [ 0.75 0.25 0.75 ] [ 0.25 0.75 0.25 ] [ 0.89212 0.825709 0 ] [ 0.10788 0.825709 0 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.89212 0.174291 0 ] [ 0 0.674291 0.10788 ] [ 0 0.674291 0.89212 ] [ 0.325709 0.89212 0 ] [ 0.674291 0.10788 0 ] [ 0.89212 0 0.674291 ] [ 0.89212 0 0.325709 ] [ 0.825709 0 0.10788 ] [ 0 0.10788 0.174291 ] [ 0 0.89212 0.174291 ] [ 0.174291 0 0.89212 ] [ 0.174291 0 0.10788 ] [ 0 0.89212 0.825709 ] [ 0.825709 0 0.89212 ] [ 0 0.10788 0.825709 ] [ 0.325709 0.10788 0 ] [ 0 0.325709 0.10788 ] [ 0.10788 0 0.674291 ] [ 0.10788 0 0.325709 ] [ 0 0.325709 0.89212 ] [ 0.674291 0.89212 0 ] [ 0.10788 0.174291 0 ] [ 0.89212 0.325709 0.5 ] [ 0.10788 0.325709 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0.89212 0.674291 0.5 ] [ 0 0.174291 0.60788 ] [ 0 0.174291 0.39212 ] [ 0.325709 0.39212 0.5 ] [ 0.674291 0.60788 0.5 ] [ 0.89212 0.5 0.174291 ] [ 0.89212 0.5 0.825709 ] [ 0.825709 0.5 0.60788 ] [ 0 0.60788 0.674291 ] [ 0 0.39212 0.674291 ] [ 0.174291 0.5 0.39212 ] [ 0.174291 0.5 0.60788 ] [ 0 0.39212 0.325709 ] [ 0.825709 0.5 0.39212 ] [ 0 0.60788 0.325709 ] [ 0.325709 0.60788 0.5 ] [ 0 0.825709 0.60788 ] [ 0.10788 0.5 0.174291 ] [ 0.10788 0.5 0.825709 ] [ 0 0.825709 0.39212 ] [ 0.674291 0.39212 0.5 ] [ 0.10788 0.674291 0.5 ] [ 0.39212 0.825709 0.5 ] [ 0.60788 0.825709 0.5 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0.39212 0.174291 0.5 ] [ 0.5 0.674291 0.60788 ] [ 0.5 0.674291 0.39212 ] [ 0.825709 0.89212 0.5 ] [ 0.174291 0.10788 0.5 ] [ 0.39212 0 0.174291 ] [ 0.39212 0 0.825709 ] [ 0.325709 0 0.60788 ] [ 0.5 0.10788 0.674291 ] [ 0.5 0.89212 0.674291 ] [ 0.674291 0 0.39212 ] [ 0.674291 0 0.60788 ] [ 0.5 0.89212 0.325709 ] [ 0.325709 0 0.39212 ] [ 0.5 0.10788 0.325709 ] [ 0.825709 0.10788 0.5 ] [ 0.5 0.325709 0.60788 ] [ 0.60788 0 0.174291 ] [ 0.60788 0 0.825709 ] [ 0.5 0.325709 0.39212 ] [ 0.174291 0.89212 0.5 ] [ 0.60788 0.174291 0.5 ] [ 0.39212 0.325709 0 ] [ 0.60788 0.325709 0 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.39212 0.674291 0 ] [ 0.5 0.174291 0.10788 ] [ 0.5 0.174291 0.89212 ] [ 0.825709 0.39212 0 ] [ 0.174291 0.60788 0 ] [ 0.39212 0.5 0.674291 ] [ 0.39212 0.5 0.325709 ] [ 0.325709 0.5 0.10788 ] [ 0.5 0.60788 0.174291 ] [ 0.5 0.39212 0.174291 ] [ 0.674291 0.5 0.89212 ] [ 0.674291 0.5 0.10788 ] [ 0.5 0.39212 0.825709 ] [ 0.325709 0.5 0.89212 ] [ 0.5 0.60788 0.825709 ] [ 0.825709 0.60788 0 ] [ 0.5 0.825709 0.10788 ] [ 0.60788 0.5 0.674291 ] [ 0.60788 0.5 0.325709 ] [ 0.5 0.825709 0.89212 ] [ 0.174291 0.39212 0 ] [ 0.60788 0.674291 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.6012005652 "source-unit" "angstrom" } }