{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-43d" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.640493 0 ] [ 0.75 0.859507 0 ] [ 0.75 0.390493 0 ] [ 0.25 0.109507 0 ] [ 0 0.25 0.640493 ] [ 0 0.75 0.859507 ] [ 0 0.75 0.390493 ] [ 0 0.25 0.109507 ] [ 0.640493 0 0.25 ] [ 0.859507 0 0.75 ] [ 0.390493 0 0.75 ] [ 0.109507 0 0.25 ] [ 0.75 0.140493 0.5 ] [ 0.25 0.359507 0.5 ] [ 0.25 0.890493 0.5 ] [ 0.75 0.609507 0.5 ] [ 0.5 0.75 0.140493 ] [ 0.5 0.25 0.359507 ] [ 0.5 0.25 0.890493 ] [ 0.5 0.75 0.609507 ] [ 0.140493 0.5 0.75 ] [ 0.359507 0.5 0.25 ] [ 0.890493 0.5 0.25 ] [ 0.609507 0.5 0.75 ] [ 0.75 0.875 0.5 ] [ 0.75 0.125 0 ] [ 0.5 0.75 0.875 ] [ 0 0.75 0.125 ] [ 0.875 0.5 0.75 ] [ 0.125 0 0.75 ] [ 0.268248 0.768248 0.731752 ] [ 0.731752 0.268248 0.768248 ] [ 0.768248 0.731752 0.268248 ] [ 0.231752 0.231752 0.231752 ] [ 0.981752 0.018248 0.518248 ] [ 0.018248 0.518248 0.981752 ] [ 0.518248 0.981752 0.018248 ] [ 0.981752 0.981752 0.981752 ] [ 0.25 0.375 0 ] [ 0.25 0.625 0.5 ] [ 0 0.25 0.375 ] [ 0.5 0.25 0.625 ] [ 0.375 0 0.25 ] [ 0.625 0.5 0.25 ] [ 0.768248 0.268248 0.231752 ] [ 0.231752 0.768248 0.268248 ] [ 0.268248 0.231752 0.768248 ] [ 0.731752 0.731752 0.731752 ] [ 0.481752 0.518248 0.018248 ] [ 0.518248 0.018248 0.481752 ] [ 0.018248 0.481752 0.518248 ] [ 0.481752 0.481752 0.481752 ] [ 0.185343 0.685343 0.814657 ] [ 0.814657 0.185343 0.685343 ] [ 0.685343 0.814657 0.185343 ] [ 0.814657 0.814657 0.814657 ] [ 0.564657 0.435343 0.935343 ] [ 0.435343 0.935343 0.564657 ] [ 0.935343 0.564657 0.435343 ] [ 0.064657 0.064657 0.064657 ] [ 0.651319 0.965573 0.44248 ] [ 0.348681 0.465573 0.05752 ] [ 0.651319 0.034427 0.05752 ] [ 0.848681 0.034427 0.94248 ] [ 0.69248 0.215573 0.901319 ] [ 0.80752 0.215573 0.098681 ] [ 0.80752 0.784427 0.401319 ] [ 0.19248 0.284427 0.098681 ] [ 0.44248 0.651319 0.965573 ] [ 0.05752 0.348681 0.465573 ] [ 0.05752 0.651319 0.034427 ] [ 0.94248 0.848681 0.034427 ] [ 0.901319 0.69248 0.215573 ] [ 0.098681 0.80752 0.215573 ] [ 0.401319 0.80752 0.784427 ] [ 0.098681 0.19248 0.284427 ] [ 0.965573 0.44248 0.651319 ] [ 0.465573 0.05752 0.348681 ] [ 0.034427 0.05752 0.651319 ] [ 0.034427 0.94248 0.848681 ] [ 0.215573 0.901319 0.69248 ] [ 0.215573 0.098681 0.80752 ] [ 0.784427 0.401319 0.80752 ] [ 0.284427 0.098681 0.19248 ] [ 0.685343 0.185343 0.314657 ] [ 0.314657 0.685343 0.185343 ] [ 0.185343 0.314657 0.685343 ] [ 0.314657 0.314657 0.314657 ] [ 0.064657 0.935343 0.435343 ] [ 0.935343 0.435343 0.064657 ] [ 0.435343 0.064657 0.935343 ] [ 0.564657 0.564657 0.564657 ] [ 0.151319 0.465573 0.94248 ] [ 0.848681 0.965573 0.55752 ] [ 0.151319 0.534427 0.55752 ] [ 0.348681 0.534427 0.44248 ] [ 0.19248 0.715573 0.401319 ] [ 0.30752 0.715573 0.598681 ] [ 0.30752 0.284427 0.901319 ] [ 0.69248 0.784427 0.598681 ] [ 0.94248 0.151319 0.465573 ] [ 0.55752 0.848681 0.965573 ] [ 0.55752 0.151319 0.534427 ] [ 0.44248 0.348681 0.534427 ] [ 0.401319 0.19248 0.715573 ] [ 0.598681 0.30752 0.715573 ] [ 0.901319 0.30752 0.284427 ] [ 0.598681 0.69248 0.784427 ] [ 0.465573 0.94248 0.151319 ] [ 0.965573 0.55752 0.848681 ] [ 0.534427 0.55752 0.151319 ] [ 0.534427 0.44248 0.348681 ] [ 0.715573 0.401319 0.19248 ] [ 0.715573 0.598681 0.30752 ] [ 0.284427 0.901319 0.30752 ] [ 0.784427 0.598681 0.69248 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "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" 12.1000154 "source-unit" "angstrom" } }