{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ia-3d" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.75 ] [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.75 0.75 0.75 ] [ 0.75 0.25 0.25 ] [ 0.25 0.25 0.75 ] [ 0.25 0.75 0.25 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.625 0 0.25 ] [ 0 0.25 0.625 ] [ 0 0.75 0.875 ] [ 0.75 0.875 0 ] [ 0.25 0.625 0 ] [ 0.875 0 0.75 ] [ 0.375 0 0.75 ] [ 0 0.75 0.375 ] [ 0 0.25 0.125 ] [ 0.25 0.125 0 ] [ 0.75 0.375 0 ] [ 0.125 0 0.25 ] [ 0.125 0.5 0.75 ] [ 0.5 0.75 0.125 ] [ 0.5 0.25 0.375 ] [ 0.25 0.375 0.5 ] [ 0.75 0.125 0.5 ] [ 0.375 0.5 0.25 ] [ 0.875 0.5 0.25 ] [ 0.5 0.25 0.875 ] [ 0.5 0.75 0.625 ] [ 0.75 0.625 0.5 ] [ 0.25 0.875 0.5 ] [ 0.625 0.5 0.75 ] [ 0 0.25 0.875 ] [ 0.5 0.25 0.125 ] [ 0.25 0.125 0.5 ] [ 0.875 0.5 0.75 ] [ 0.125 0.5 0.25 ] [ 0 0.75 0.125 ] [ 0.75 0.125 0 ] [ 0.5 0.75 0.875 ] [ 0.75 0.875 0.5 ] [ 0.125 0 0.75 ] [ 0.25 0.875 0 ] [ 0.875 0 0.25 ] [ 0.5 0.75 0.375 ] [ 0 0.75 0.625 ] [ 0.75 0.625 0 ] [ 0.375 0 0.25 ] [ 0.625 0 0.75 ] [ 0.5 0.25 0.625 ] [ 0.25 0.625 0.5 ] [ 0 0.25 0.375 ] [ 0.25 0.375 0 ] [ 0.625 0.5 0.25 ] [ 0.75 0.375 0.5 ] [ 0.375 0.5 0.75 ] [ 0.037879 0.04367 0.650859 ] [ 0.20633 0.787879 0.900859 ] [ 0.79367 0.712121 0.900859 ] [ 0.900859 0.79367 0.712121 ] [ 0.099141 0.29367 0.787879 ] [ 0.787879 0.099141 0.29367 ] [ 0.787879 0.900859 0.20633 ] [ 0.45633 0.650859 0.962121 ] [ 0.349141 0.462121 0.04367 ] [ 0.95633 0.849141 0.037879 ] [ 0.650859 0.962121 0.45633 ] [ 0.04367 0.349141 0.462121 ] [ 0.849141 0.037879 0.95633 ] [ 0.650859 0.037879 0.04367 ] [ 0.04367 0.650859 0.037879 ] [ 0.962121 0.45633 0.650859 ] [ 0.20633 0.212121 0.599141 ] [ 0.462121 0.04367 0.349141 ] [ 0.599141 0.20633 0.212121 ] [ 0.037879 0.95633 0.849141 ] [ 0.212121 0.599141 0.20633 ] [ 0.29367 0.787879 0.099141 ] [ 0.900859 0.20633 0.787879 ] [ 0.712121 0.900859 0.79367 ] [ 0.962121 0.95633 0.349141 ] [ 0.79367 0.212121 0.099141 ] [ 0.20633 0.287879 0.099141 ] [ 0.099141 0.20633 0.287879 ] [ 0.900859 0.70633 0.212121 ] [ 0.212121 0.900859 0.70633 ] [ 0.212121 0.099141 0.79367 ] [ 0.54367 0.349141 0.037879 ] [ 0.650859 0.537879 0.95633 ] [ 0.04367 0.150859 0.962121 ] [ 0.349141 0.037879 0.54367 ] [ 0.95633 0.650859 0.537879 ] [ 0.150859 0.962121 0.04367 ] [ 0.349141 0.962121 0.95633 ] [ 0.95633 0.349141 0.962121 ] [ 0.037879 0.54367 0.349141 ] [ 0.79367 0.787879 0.400859 ] [ 0.537879 0.95633 0.650859 ] [ 0.400859 0.79367 0.787879 ] [ 0.962121 0.04367 0.150859 ] [ 0.787879 0.400859 0.79367 ] [ 0.70633 0.212121 0.900859 ] [ 0.099141 0.79367 0.212121 ] [ 0.287879 0.099141 0.20633 ] [ 0.537879 0.54367 0.150859 ] [ 0.70633 0.287879 0.400859 ] [ 0.29367 0.212121 0.400859 ] [ 0.400859 0.29367 0.212121 ] [ 0.599141 0.79367 0.287879 ] [ 0.287879 0.599141 0.79367 ] [ 0.287879 0.400859 0.70633 ] [ 0.95633 0.150859 0.462121 ] [ 0.849141 0.962121 0.54367 ] [ 0.45633 0.349141 0.537879 ] [ 0.150859 0.462121 0.95633 ] [ 0.54367 0.849141 0.962121 ] [ 0.349141 0.537879 0.45633 ] [ 0.150859 0.537879 0.54367 ] [ 0.54367 0.150859 0.537879 ] [ 0.462121 0.95633 0.150859 ] [ 0.70633 0.712121 0.099141 ] [ 0.962121 0.54367 0.849141 ] [ 0.099141 0.70633 0.712121 ] [ 0.537879 0.45633 0.349141 ] [ 0.712121 0.099141 0.70633 ] [ 0.79367 0.287879 0.599141 ] [ 0.400859 0.70633 0.287879 ] [ 0.212121 0.400859 0.29367 ] [ 0.462121 0.45633 0.849141 ] [ 0.29367 0.712121 0.599141 ] [ 0.70633 0.787879 0.599141 ] [ 0.599141 0.70633 0.787879 ] [ 0.400859 0.20633 0.712121 ] [ 0.712121 0.400859 0.20633 ] [ 0.712121 0.599141 0.29367 ] [ 0.04367 0.849141 0.537879 ] [ 0.150859 0.037879 0.45633 ] [ 0.54367 0.650859 0.462121 ] [ 0.849141 0.537879 0.04367 ] [ 0.45633 0.150859 0.037879 ] [ 0.650859 0.462121 0.54367 ] [ 0.849141 0.462121 0.45633 ] [ 0.45633 0.849141 0.462121 ] [ 0.537879 0.04367 0.849141 ] [ 0.29367 0.287879 0.900859 ] [ 0.037879 0.45633 0.150859 ] [ 0.900859 0.29367 0.287879 ] [ 0.462121 0.54367 0.650859 ] [ 0.287879 0.900859 0.29367 ] [ 0.20633 0.712121 0.400859 ] [ 0.599141 0.29367 0.712121 ] [ 0.787879 0.599141 0.70633 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" "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" "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" 11.9741819851 "source-unit" "angstrom" } }