{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pn3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.405581 0.405581 0.405581 ] [ 0.094419 0.094419 0.405581 ] [ 0.405581 0.094419 0.094419 ] [ 0.094419 0.405581 0.094419 ] [ 0.594419 0.594419 0.594419 ] [ 0.905581 0.905581 0.594419 ] [ 0.594419 0.905581 0.905581 ] [ 0.905581 0.594419 0.905581 ] [ 0.590524 0.75 0.25 ] [ 0.25 0.590524 0.75 ] [ 0.75 0.25 0.590524 ] [ 0.25 0.909476 0.75 ] [ 0.75 0.25 0.909476 ] [ 0.909476 0.75 0.25 ] [ 0.409476 0.25 0.75 ] [ 0.75 0.409476 0.25 ] [ 0.25 0.75 0.409476 ] [ 0.75 0.090524 0.25 ] [ 0.25 0.75 0.090524 ] [ 0.090524 0.25 0.75 ] [ 0.036662 0.752868 0.415554 ] [ 0.036662 0.747132 0.084446 ] [ 0.463338 0.752868 0.084446 ] [ 0.747132 0.084446 0.036662 ] [ 0.084446 0.463338 0.752868 ] [ 0.084446 0.036662 0.747132 ] [ 0.752868 0.415554 0.036662 ] [ 0.415554 0.036662 0.752868 ] [ 0.752868 0.084446 0.463338 ] [ 0.747132 0.415554 0.463338 ] [ 0.415554 0.463338 0.747132 ] [ 0.463338 0.747132 0.415554 ] [ 0.963338 0.247132 0.584446 ] [ 0.963338 0.252868 0.915554 ] [ 0.109487 0.75 0.75 ] [ 0.536662 0.247132 0.915554 ] [ 0.915554 0.536662 0.247132 ] [ 0.915554 0.963338 0.252868 ] [ 0.247132 0.584446 0.963338 ] [ 0.584446 0.963338 0.247132 ] [ 0.247132 0.915554 0.536662 ] [ 0.252868 0.584446 0.536662 ] [ 0.584446 0.536662 0.252868 ] [ 0.536662 0.252868 0.584446 ] [ 0.609487 0.25 0.25 ] [ 0.25 0.609487 0.25 ] [ 0.25 0.25 0.609487 ] [ 0.25 0.890513 0.25 ] [ 0.25 0.25 0.890513 ] [ 0.890513 0.25 0.25 ] [ 0.390513 0.75 0.75 ] [ 0.75 0.390513 0.75 ] [ 0.75 0.75 0.390513 ] [ 0.75 0.109487 0.75 ] [ 0.75 0.75 0.109487 ] [ 0.252868 0.915554 0.963338 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 10.21523612 "source-unit" "angstrom" } }