{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-43m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.209968 0.611034 0.209968 ] [ 0.209968 0.209968 0.611034 ] [ 0.209968 0.388966 0.790032 ] [ 0.231347 0.479218 0.114449 ] [ 0.231347 0.885551 0.520782 ] [ 0.231347 0.114449 0.479218 ] [ 0.231347 0.520782 0.885551 ] [ 0.479218 0.231347 0.114449 ] [ 0.479218 0.114449 0.231347 ] [ 0.479218 0.885551 0.768653 ] [ 0.479218 0.768653 0.885551 ] [ 0.611034 0.209968 0.209968 ] [ 0.611034 0.790032 0.790032 ] [ 0.724365 0.840785 0.007945 ] [ 0.724365 0.992055 0.159215 ] [ 0.724365 0.007945 0.840785 ] [ 0.724365 0.159215 0.992055 ] [ 0.790032 0.611034 0.790032 ] [ 0.790032 0.209968 0.388966 ] [ 0.790032 0.388966 0.209968 ] [ 0.840785 0.724365 0.007945 ] [ 0.840785 0.007945 0.724365 ] [ 0.840785 0.992055 0.275635 ] [ 0.840785 0.275635 0.992055 ] [ 0.885551 0.479218 0.768653 ] [ 0.885551 0.768653 0.479218 ] [ 0.885551 0.231347 0.520782 ] [ 0.885551 0.520782 0.231347 ] [ 0.992055 0.724365 0.159215 ] [ 0.992055 0.159215 0.724365 ] [ 0.992055 0.840785 0.275635 ] [ 0.992055 0.275635 0.840785 ] [ 0.007945 0.724365 0.840785 ] [ 0.007945 0.840785 0.724365 ] [ 0.007945 0.159215 0.275635 ] [ 0.007945 0.275635 0.159215 ] [ 0.114449 0.231347 0.479218 ] [ 0.114449 0.479218 0.231347 ] [ 0.114449 0.520782 0.768653 ] [ 0.114449 0.768653 0.520782 ] [ 0.159215 0.724365 0.992055 ] [ 0.159215 0.992055 0.724365 ] [ 0.159215 0.007945 0.275635 ] [ 0.159215 0.275635 0.007945 ] [ 0.209968 0.790032 0.388966 ] [ 0.275635 0.840785 0.992055 ] [ 0.275635 0.992055 0.840785 ] [ 0.275635 0.007945 0.159215 ] [ 0.275635 0.159215 0.007945 ] [ 0.388966 0.209968 0.790032 ] [ 0.388966 0.790032 0.209968 ] [ 0.520782 0.231347 0.885551 ] [ 0.520782 0.885551 0.231347 ] [ 0.520782 0.114449 0.768653 ] [ 0.520782 0.768653 0.114449 ] [ 0.768653 0.479218 0.885551 ] [ 0.768653 0.885551 0.479218 ] [ 0.768653 0.114449 0.520782 ] [ 0.768653 0.520782 0.114449 ] [ 0.790032 0.790032 0.611034 ] [ 0.16118 0.536203 0.16118 ] [ 0.16118 0.16118 0.536203 ] [ 0.16118 0.463797 0.83882 ] [ 0.536203 0.16118 0.16118 ] [ 0.536203 0.83882 0.83882 ] [ 0.83882 0.16118 0.463797 ] [ 0.83882 0.463797 0.16118 ] [ 0.83882 0.536203 0.83882 ] [ 0.852092 0.852092 0.147908 ] [ 0.852092 0.147908 0.852092 ] [ 0.147908 0.852092 0.852092 ] [ 0.147908 0.147908 0.147908 ] [ 0.16118 0.83882 0.463797 ] [ 0.463797 0.16118 0.83882 ] [ 0.463797 0.83882 0.16118 ] [ 0.83882 0.83882 0.536203 ] [ 0.80114 0.80114 0.047458 ] [ 0.80114 0.952542 0.19886 ] [ 0.80114 0.047458 0.80114 ] [ 0.80114 0.19886 0.952542 ] [ 0.952542 0.80114 0.19886 ] [ 0.952542 0.19886 0.80114 ] [ 0.047458 0.80114 0.80114 ] [ 0.047458 0.19886 0.19886 ] [ 0.19886 0.80114 0.952542 ] [ 0.19886 0.952542 0.80114 ] [ 0.19886 0.047458 0.19886 ] [ 0.19886 0.19886 0.047458 ] [ 0.075148 0.587872 0.075148 ] [ 0.075148 0.075148 0.587872 ] [ 0.075148 0.412128 0.924852 ] [ 0.587872 0.075148 0.075148 ] [ 0.587872 0.924852 0.924852 ] [ 0.924852 0.075148 0.412128 ] [ 0.924852 0.412128 0.075148 ] [ 0.924852 0.587872 0.924852 ] [ 0.075148 0.924852 0.412128 ] [ 0.412128 0.075148 0.924852 ] [ 0.412128 0.924852 0.075148 ] [ 0.924852 0.924852 0.587872 ] ] } "species" { "source-value" [ "B" "B" "B" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 10.81447492 "source-unit" "angstrom" } }