{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pncm" } "basis-atom-coordinates" { "source-value" [ [ 0.791728 0.75 0.75 ] [ 0.208272 0.25 0.75 ] [ 0.208272 0.25 0.25 ] [ 0.791728 0.75 0.25 ] [ 0.073667 0.655001 0.126351 ] [ 0.926333 0.155001 0.626351 ] [ 0.073667 0.844999 0.626351 ] [ 0.817304 0.734557 0.5 ] [ 0.182696 0.234557 0 ] [ 0.817304 0.765443 0 ] [ 0.926333 0.155001 0.373649 ] [ 0.182696 0.265443 0.5 ] [ 0.926333 0.344999 0.873649 ] [ 0.073667 0.844999 0.373649 ] [ 0.073667 0.655001 0.873649 ] [ 0.926333 0.344999 0.126351 ] [ 0.5 0 0.191508 ] [ 0.5 0.5 0.308492 ] [ 0.5 0 0.808492 ] [ 0.5 0.5 0.691508 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.98798061 "source-unit" "angstrom" } "b" { "source-value" 7.58663837 "source-unit" "angstrom" } "c" { "source-value" 14.47831713 "source-unit" "angstrom" } }