{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0 0.5 ] [ 0.75 0.206796 0.75 ] [ 0.25 0.793204 0.25 ] [ 0.5 0 0 ] [ 0.25 0.244899 0.25 ] [ 0.75 0.755101 0.75 ] [ 0.75 0.388981 0.44308 ] [ 0.25 0.611019 0.94308 ] [ 0.75 0.388981 0.05692 ] [ 0.25 0.611019 0.55692 ] [ 0.25 0.158492 0.75 ] [ 0.75 0.841508 0.25 ] [ 0.25 0.989992 0.11397 ] [ 0.75 0.010008 0.61397 ] [ 0.25 0.588626 0.117315 ] [ 0.53879 0.244168 0.415628 ] [ 0.46121 0.755832 0.915628 ] [ 0.75 0.411374 0.617315 ] [ 0.03879 0.755832 0.584372 ] [ 0.03879 0.755832 0.915628 ] [ 0.25 0.588626 0.382685 ] [ 0.75 0.411374 0.882685 ] [ 0.96121 0.244168 0.084372 ] [ 0.46121 0.755832 0.584372 ] [ 0.75 0.010008 0.88603 ] [ 0.25 0.989992 0.38603 ] [ 0.96121 0.244168 0.415628 ] [ 0.53879 0.244168 0.084372 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Bi" "Bi" "Se" "Se" "Se" "Se" "Br" "Br" "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" 6.44740539 "source-unit" "angstrom" } "b" { "source-value" 7.36530752 "source-unit" "angstrom" } "c" { "source-value" 9.78638091 "source-unit" "angstrom" } }