{ "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" [ [ 0.813244 0.45853 0.772905 ] [ 0.772905 0.813244 0.45853 ] [ 0.186756 0.95853 0.727095 ] [ 0.686756 0.54147 0.272905 ] [ 0.727095 0.186756 0.95853 ] [ 0.54147 0.272905 0.686756 ] [ 0.95853 0.727095 0.186756 ] [ 0.45853 0.772905 0.813244 ] [ 0.95853 0.772905 0.686756 ] [ 0.686756 0.95853 0.772905 ] [ 0.772905 0.686756 0.95853 ] [ 0.727095 0.313244 0.45853 ] [ 0.272905 0.686756 0.54147 ] [ 0.227095 0.186756 0.54147 ] [ 0.813244 0.04147 0.272905 ] [ 0.313244 0.45853 0.727095 ] [ 0.272905 0.813244 0.04147 ] [ 0.45853 0.727095 0.313244 ] [ 0.04147 0.272905 0.813244 ] [ 0.54147 0.227095 0.186756 ] [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.227095 0.313244 0.04147 ] [ 0.313244 0.04147 0.227095 ] [ 0.04147 0.227095 0.313244 ] [ 0.186756 0.54147 0.227095 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.70138 0.70138 0.70138 ] [ 0.79862 0.29862 0.20138 ] [ 0.20138 0.79862 0.29862 ] [ 0.29862 0.20138 0.79862 ] [ 0.205379 0.92572 0.44324 ] [ 0.44324 0.205379 0.92572 ] [ 0.92572 0.44324 0.205379 ] [ 0.57428 0.55676 0.705379 ] [ 0.94324 0.294621 0.07428 ] [ 0.07428 0.94324 0.294621 ] [ 0.05676 0.794621 0.42572 ] [ 0.55676 0.705379 0.57428 ] [ 0.42572 0.05676 0.794621 ] [ 0.70138 0.79862 0.20138 ] [ 0.794621 0.42572 0.05676 ] [ 0.294621 0.07428 0.94324 ] [ 0.794621 0.07428 0.55676 ] [ 0.55676 0.794621 0.07428 ] [ 0.07428 0.55676 0.794621 ] [ 0.42572 0.44324 0.294621 ] [ 0.05676 0.705379 0.92572 ] [ 0.92572 0.05676 0.705379 ] [ 0.94324 0.205379 0.57428 ] [ 0.44324 0.294621 0.42572 ] [ 0.57428 0.94324 0.205379 ] [ 0.294621 0.42572 0.44324 ] [ 0.205379 0.57428 0.94324 ] [ 0.705379 0.92572 0.05676 ] [ 0.79862 0.20138 0.70138 ] [ 0.20138 0.70138 0.79862 ] [ 0.705379 0.57428 0.55676 ] [ 0.29862 0.29862 0.29862 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Na" "Na" "Na" "Na" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.36431349 "source-unit" "angstrom" } }