{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mbm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.67375 0.17375 0.5 ] [ 0.17375 0.32625 0.5 ] [ 0.82625 0.67375 0.5 ] [ 0.32625 0.82625 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.140487 0.640487 0.254903 ] [ 0.859513 0.359513 0.254903 ] [ 0.359513 0.140487 0.254903 ] [ 0.640487 0.859513 0.254903 ] [ 0.140487 0.640487 0.745097 ] [ 0.640487 0.859513 0.745097 ] [ 0.859513 0.359513 0.745097 ] [ 0.359513 0.140487 0.745097 ] ] } "species" { "source-value" [ "Ba" "Ba" "Sm" "Sm" "Sm" "Sm" "Pd" "Pd" "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" 6.72815273 "source-unit" "angstrom" } "c" { "source-value" 5.9620587 "source-unit" "angstrom" } }