{ "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" [ [ 0.8186 0 0.311239 ] [ 0.1814 0 0.688761 ] [ 0.3186 0.5 0.311239 ] [ 0.6814 0.5 0.688761 ] [ 0.954023 0.5 0.741052 ] [ 0.045977 0.5 0.258948 ] [ 0.454023 0 0.741052 ] [ 0.545977 0 0.258948 ] [ 0.895981 0 0.845072 ] [ 0.104019 0 0.154928 ] [ 0.395981 0.5 0.845072 ] [ 0.604019 0.5 0.154928 ] [ 0.965101 0 0.679687 ] [ 0.86071 0.751747 0.930022 ] [ 0.86071 0.248253 0.930022 ] [ 0.842463 0.5 0.452946 ] [ 0.157537 0.5 0.547054 ] [ 0.13929 0.751747 0.069978 ] [ 0.13929 0.248253 0.069978 ] [ 0.034899 0 0.320313 ] [ 0.465101 0.5 0.679687 ] [ 0.36071 0.251747 0.930022 ] [ 0.36071 0.748253 0.930022 ] [ 0.342463 0 0.452946 ] [ 0.657537 0 0.547054 ] [ 0.63929 0.251747 0.069978 ] [ 0.63929 0.748253 0.069978 ] [ 0.534899 0.5 0.320313 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Bi" "Bi" "Bi" "Bi" "B" "B" "B" "B" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 15.19028458 "source-unit" "angstrom" } "b" { "source-value" 6.27665229 "source-unit" "angstrom" } "c" { "source-value" 7.73514961 "source-unit" "angstrom" } "beta" { "source-value" 100.60347351 "source-unit" "degree" } }