{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Im3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.75 0.75 0.75 ] [ 0.75 0.25 0.75 ] [ 0.75 0.75 0.25 ] [ 0.25 0.75 0.75 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.25 ] [ 0.25 0.25 0.75 ] [ 0.75 0.25 0.25 ] [ 0.171907 0.692994 0 ] [ 0.828093 0.307006 0 ] [ 0.828093 0.692994 0 ] [ 0.307006 0 0.171907 ] [ 0 0.171907 0.307006 ] [ 0 0.171907 0.692994 ] [ 0.307006 0 0.828093 ] [ 0 0.828093 0.692994 ] [ 0.171907 0.307006 0 ] [ 0.692994 0 0.828093 ] [ 0 0.828093 0.307006 ] [ 0.692994 0 0.171907 ] [ 0.671907 0.192994 0.5 ] [ 0.328093 0.807006 0.5 ] [ 0.328093 0.192994 0.5 ] [ 0.807006 0.5 0.671907 ] [ 0.5 0.671907 0.807006 ] [ 0.5 0.671907 0.192994 ] [ 0.807006 0.5 0.328093 ] [ 0.5 0.328093 0.192994 ] [ 0.671907 0.807006 0.5 ] [ 0.192994 0.5 0.328093 ] [ 0.5 0.328093 0.807006 ] [ 0.192994 0.5 0.671907 ] ] } "species" { "source-value" [ "Ca" "Ca" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.48700947014 "source-unit" "angstrom" } }