{ "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" [ [ 0.212951 0 0 ] [ 0 0.212951 0 ] [ 0 0 0.212951 ] [ 0 0.787049 0 ] [ 0 0 0.787049 ] [ 0.787049 0 0 ] [ 0.212951 0.5 0.5 ] [ 0 0.712951 0.5 ] [ 0 0.5 0.712951 ] [ 0 0.287049 0.5 ] [ 0 0.5 0.287049 ] [ 0.787049 0.5 0.5 ] [ 0.712951 0 0.5 ] [ 0.5 0.212951 0.5 ] [ 0.5 0 0.712951 ] [ 0.5 0.787049 0.5 ] [ 0.5 0 0.287049 ] [ 0.287049 0 0.5 ] [ 0.712951 0.5 0 ] [ 0.5 0.712951 0 ] [ 0.5 0.5 0.212951 ] [ 0.5 0.287049 0 ] [ 0.5 0.5 0.787049 ] [ 0.287049 0.5 0 ] [ 0.123873 0.876127 0.623873 ] [ 0.67654 0.17654 0.32346 ] [ 0.25 0 0.75 ] [ 0 0.5 0 ] [ 0.32346 0.67654 0.82346 ] [ 0.17654 0.82346 0.82346 ] [ 0.82346 0.17654 0.17654 ] [ 0.376127 0.623873 0.623873 ] [ 0.876127 0.376127 0.123873 ] [ 0.25 0.25 0 ] [ 0.376127 0.876127 0.876127 ] [ 0.623873 0.123873 0.123873 ] [ 0.32346 0.82346 0.67654 ] [ 0.67654 0.32346 0.17654 ] [ 0.82346 0.32346 0.32346 ] [ 0 0.25 0.25 ] [ 0.123873 0.623873 0.876127 ] [ 0.876127 0.123873 0.376127 ] [ 0.623873 0.376127 0.376127 ] [ 0.75 0.5 0.25 ] [ 0.17654 0.67654 0.67654 ] [ 0 0.25 0.75 ] [ 0.75 0.25 0 ] [ 0.123873 0.376127 0.123873 ] [ 0.67654 0.67654 0.82346 ] [ 0.25 0.5 0.25 ] [ 0 0 0.5 ] [ 0.32346 0.17654 0.32346 ] [ 0.17654 0.32346 0.32346 ] [ 0.82346 0.67654 0.67654 ] [ 0.376127 0.123873 0.123873 ] [ 0.876127 0.876127 0.623873 ] [ 0.25 0.75 0.5 ] [ 0.376127 0.376127 0.376127 ] [ 0.623873 0.623873 0.623873 ] [ 0.32346 0.32346 0.17654 ] [ 0.67654 0.82346 0.67654 ] [ 0.82346 0.82346 0.82346 ] [ 0 0.75 0.75 ] [ 0.123873 0.123873 0.376127 ] [ 0.876127 0.623873 0.876127 ] [ 0.623873 0.876127 0.876127 ] [ 0.75 0 0.75 ] [ 0.17654 0.17654 0.17654 ] [ 0 0.75 0.25 ] [ 0.75 0.75 0.5 ] [ 0.623873 0.876127 0.123873 ] [ 0.17654 0.17654 0.82346 ] [ 0.75 0 0.25 ] [ 0.5 0.5 0.5 ] [ 0.82346 0.67654 0.32346 ] [ 0.67654 0.82346 0.32346 ] [ 0.32346 0.17654 0.67654 ] [ 0.876127 0.623873 0.123873 ] [ 0.376127 0.376127 0.623873 ] [ 0.75 0.25 0.5 ] [ 0.876127 0.876127 0.376127 ] [ 0.123873 0.123873 0.623873 ] [ 0.82346 0.82346 0.17654 ] [ 0.17654 0.32346 0.67654 ] [ 0.32346 0.32346 0.82346 ] [ 0.5 0.25 0.75 ] [ 0.623873 0.623873 0.376127 ] [ 0.376127 0.123873 0.876127 ] [ 0.123873 0.376127 0.876127 ] [ 0.25 0.5 0.75 ] [ 0.67654 0.67654 0.17654 ] [ 0.5 0.25 0.25 ] [ 0.25 0.25 0.5 ] [ 0.623873 0.376127 0.623873 ] [ 0.17654 0.67654 0.32346 ] [ 0.75 0.5 0.75 ] [ 0.5 0 0 ] [ 0.82346 0.17654 0.82346 ] [ 0.67654 0.32346 0.82346 ] [ 0.32346 0.67654 0.17654 ] [ 0.876127 0.123873 0.623873 ] [ 0.376127 0.876127 0.123873 ] [ 0.75 0.75 0 ] [ 0.876127 0.376127 0.876127 ] [ 0.123873 0.623873 0.123873 ] [ 0.82346 0.32346 0.67654 ] [ 0.17654 0.82346 0.17654 ] [ 0.32346 0.82346 0.32346 ] [ 0.5 0.75 0.25 ] [ 0.623873 0.123873 0.876127 ] [ 0.376127 0.623873 0.376127 ] [ 0.123873 0.876127 0.376127 ] [ 0.25 0 0.25 ] [ 0.67654 0.17654 0.67654 ] [ 0.5 0.75 0.75 ] [ 0.25 0.75 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" ] } "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" 15.2363501592 "source-unit" "angstrom" } }