{ "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" [ [ 0.216728 0 0.318169 ] [ 0.783272 0 0.681831 ] [ 0.716728 0.5 0.318169 ] [ 0.283272 0.5 0.681831 ] [ 0.953104 0.396375 0.179241 ] [ 0.953104 0.603625 0.179241 ] [ 0.046896 0.603625 0.820759 ] [ 0.046896 0.396375 0.820759 ] [ 0.453104 0.896375 0.179241 ] [ 0.453104 0.103625 0.179241 ] [ 0.546896 0.103625 0.820759 ] [ 0.546896 0.896375 0.820759 ] [ 0.860572 0.097937 0.23945 ] [ 0.860572 0.902063 0.23945 ] [ 0.139428 0.902063 0.76055 ] [ 0.139428 0.097937 0.76055 ] [ 0.360572 0.597937 0.23945 ] [ 0.360572 0.402063 0.23945 ] [ 0.639428 0.402063 0.76055 ] [ 0.639428 0.597937 0.76055 ] [ 0.912023 0.16763 0.130517 ] [ 0.912023 0.83237 0.130517 ] [ 0.087977 0.83237 0.869483 ] [ 0.087977 0.16763 0.869483 ] [ 0.811032 0.16928 0.349072 ] [ 0.811032 0.83072 0.349072 ] [ 0.188968 0.83072 0.650928 ] [ 0.188968 0.16928 0.650928 ] [ 0.476709 0 0.269014 ] [ 0.523291 0 0.730986 ] [ 0.412023 0.66763 0.130517 ] [ 0.412023 0.33237 0.130517 ] [ 0.587977 0.33237 0.869483 ] [ 0.587977 0.66763 0.869483 ] [ 0.311032 0.66928 0.349072 ] [ 0.311032 0.33072 0.349072 ] [ 0.688968 0.33072 0.650928 ] [ 0.688968 0.66928 0.650928 ] [ 0.976709 0.5 0.269014 ] [ 0.023291 0.5 0.730986 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "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" 10.3267245435 "source-unit" "angstrom" } "b" { "source-value" 8.0128897 "source-unit" "angstrom" } "c" { "source-value" 7.03253883106 "source-unit" "angstrom" } "beta" { "source-value" 122.065753415 "source-unit" "degree" } }