{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_13" } "basis-atom-coordinates" { "source-value" [ [ 0.319892 0.319892 0.319892 ] [ 0.180108 0.680108 0.819892 ] [ 0.819892 0.180108 0.680108 ] [ 0.680108 0.819892 0.180108 ] [ 0.572372 0.572372 0.572372 ] [ 0.927628 0.427628 0.072372 ] [ 0.072372 0.927628 0.427628 ] [ 0.427628 0.072372 0.927628 ] [ 0.812092 0.812092 0.812092 ] [ 0.687908 0.187908 0.312092 ] [ 0.312092 0.687908 0.187908 ] [ 0.187908 0.312092 0.687908 ] [ 0.029774 0.029774 0.029774 ] [ 0.470226 0.970226 0.529774 ] [ 0.529774 0.470226 0.970226 ] [ 0.970226 0.529774 0.470226 ] [ 0.216868 0.606504 0.497356 ] [ 0.497356 0.216868 0.606504 ] [ 0.606504 0.497356 0.216868 ] [ 0.893496 0.502644 0.716868 ] [ 0.997356 0.283132 0.393496 ] [ 0.393496 0.997356 0.283132 ] [ 0.002644 0.783132 0.106504 ] [ 0.502644 0.716868 0.893496 ] [ 0.106504 0.002644 0.783132 ] [ 0.716868 0.893496 0.502644 ] [ 0.783132 0.106504 0.002644 ] [ 0.283132 0.393496 0.997356 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Bi" "Bi" "Bi" "Bi" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.38729525 "source-unit" "angstrom" } }