{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fmmm" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.25 0.75 ] [ 0.75 0.75 0.25 ] [ 0 0.228279 0 ] [ 0 0.771721 0 ] [ 0.25 0.75 0.25 ] [ 0.75 0.25 0.75 ] [ 0 0.728279 0.5 ] [ 0 0.271721 0.5 ] [ 0.75 0.75 0.75 ] [ 0.25 0.25 0.25 ] [ 0.5 0.728279 0 ] [ 0.5 0.271721 0 ] [ 0.75 0.25 0.25 ] [ 0.25 0.75 0.75 ] [ 0.5 0.228279 0.5 ] [ 0.5 0.771721 0.5 ] [ 0.5 0 0.17265 ] [ 0.5 0 0.82735 ] [ 0.5 0.5 0.67265 ] [ 0.5 0.5 0.32735 ] [ 0 0.5 0.17265 ] [ 0 0.5 0.82735 ] [ 0 0 0.67265 ] [ 0 0 0.32735 ] [ 0.849506 0 0.145446 ] [ 0.849506 0 0.854554 ] [ 0.150494 0 0.145446 ] [ 0.150494 0 0.854554 ] [ 0.303883 0 0 ] [ 0.696117 0 0 ] [ 0.849506 0.5 0.645446 ] [ 0.849506 0.5 0.354554 ] [ 0.150494 0.5 0.645446 ] [ 0.150494 0.5 0.354554 ] [ 0.303883 0.5 0.5 ] [ 0.696117 0.5 0.5 ] [ 0.349506 0.5 0.145446 ] [ 0.349506 0.5 0.854554 ] [ 0.650494 0.5 0.145446 ] [ 0.650494 0.5 0.854554 ] [ 0.803883 0.5 0 ] [ 0.196117 0.5 0 ] [ 0.349506 0 0.645446 ] [ 0.349506 0 0.354554 ] [ 0.650494 0 0.645446 ] [ 0.650494 0 0.354554 ] [ 0.803883 0 0.5 ] [ 0.196117 0 0.5 ] [ 0.293279 0.11024 0.09313 ] [ 0.293279 0.88976 0.90687 ] [ 0.706721 0.11024 0.90687 ] [ 0.706721 0.88976 0.09313 ] [ 0.706721 0.88976 0.90687 ] [ 0.706721 0.11024 0.09313 ] [ 0.293279 0.88976 0.09313 ] [ 0.293279 0.11024 0.90687 ] [ 0 0.113232 0.185312 ] [ 0 0.886768 0.814688 ] [ 0 0.113232 0.814688 ] [ 0 0.886768 0.185312 ] [ 0.293279 0.61024 0.59313 ] [ 0.293279 0.38976 0.40687 ] [ 0.706721 0.61024 0.40687 ] [ 0.706721 0.38976 0.59313 ] [ 0.706721 0.38976 0.40687 ] [ 0.706721 0.61024 0.59313 ] [ 0.293279 0.38976 0.59313 ] [ 0.293279 0.61024 0.40687 ] [ 0 0.613232 0.685312 ] [ 0 0.386768 0.314688 ] [ 0 0.613232 0.314688 ] [ 0 0.386768 0.685312 ] [ 0.793279 0.61024 0.09313 ] [ 0.793279 0.38976 0.90687 ] [ 0.206721 0.61024 0.90687 ] [ 0.206721 0.38976 0.09313 ] [ 0.206721 0.38976 0.90687 ] [ 0.206721 0.61024 0.09313 ] [ 0.793279 0.38976 0.09313 ] [ 0.793279 0.61024 0.90687 ] [ 0.5 0.613232 0.185312 ] [ 0.5 0.386768 0.814688 ] [ 0.5 0.613232 0.814688 ] [ 0.5 0.386768 0.185312 ] [ 0.793279 0.11024 0.59313 ] [ 0.793279 0.88976 0.40687 ] [ 0.206721 0.11024 0.40687 ] [ 0.206721 0.88976 0.59313 ] [ 0.206721 0.88976 0.40687 ] [ 0.206721 0.11024 0.59313 ] [ 0.793279 0.88976 0.59313 ] [ 0.793279 0.11024 0.40687 ] [ 0.5 0.113232 0.685312 ] [ 0.5 0.886768 0.314688 ] [ 0.5 0.113232 0.314688 ] [ 0.5 0.886768 0.685312 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "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" 8.36066114132 "source-unit" "angstrom" } "b" { "source-value" 11.353453327 "source-unit" "angstrom" } "c" { "source-value" 14.6026889308 "source-unit" "angstrom" } }