{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.848898 0.5 0.150722 ] [ 0.151102 0.5 0.849278 ] [ 0.348898 0 0.150722 ] [ 0.651102 0 0.849278 ] [ 0.047225 0 0.309573 ] [ 0.952775 0 0.690427 ] [ 0.206088 0.5 0.325094 ] [ 0.793912 0.5 0.674906 ] [ 0.547225 0.5 0.309573 ] [ 0.452775 0.5 0.690427 ] [ 0.706088 0 0.325094 ] [ 0.293912 0 0.674906 ] [ 0.962963 0.5 0.143533 ] [ 0.897213 0 0.818209 ] [ 0.037037 0.5 0.856467 ] [ 0.178938 0.5 0.494794 ] [ 0.102787 0 0.181791 ] [ 0.821062 0.5 0.505206 ] [ 0.462963 0 0.143533 ] [ 0.397213 0.5 0.818209 ] [ 0.537037 0 0.856467 ] [ 0.678938 0 0.494794 ] [ 0.602787 0.5 0.181791 ] [ 0.321062 0 0.505206 ] [ 0.603028 0.5 0.667666 ] [ 0.396972 0.5 0.332334 ] [ 0.210197 0 0.067498 ] [ 0.789803 0 0.932502 ] [ 0.103028 0 0.667666 ] [ 0.896972 0 0.332334 ] [ 0.710197 0.5 0.067498 ] [ 0.289803 0.5 0.932502 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Br" "Br" "Br" "Br" "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" 23.6081974144 "source-unit" "angstrom" } "b" { "source-value" 4.09408940354 "source-unit" "angstrom" } "c" { "source-value" 12.7733806698 "source-unit" "angstrom" } "beta" { "source-value" 127.661032393 "source-unit" "degree" } }