{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0.007114 0.199859 0.761398 ] [ 0.992886 0.800141 0.238602 ] [ 0.007114 0.300141 0.261398 ] [ 0.992886 0.699859 0.738602 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.162208 0.541903 0.168091 ] [ 0.162208 0.958097 0.668091 ] [ 0.837792 0.458097 0.831909 ] [ 0.837792 0.041903 0.331909 ] [ 0.369078 0.202425 0.436313 ] [ 0.356441 0.050187 0.170695 ] [ 0.356441 0.449813 0.670695 ] [ 0.630922 0.702425 0.063687 ] [ 0.369078 0.297575 0.936313 ] [ 0.817977 0.14651 0.06122 ] [ 0.643559 0.550187 0.329305 ] [ 0.182023 0.85349 0.93878 ] [ 0.630922 0.797575 0.563687 ] [ 0.182023 0.64651 0.43878 ] [ 0.643559 0.949813 0.829305 ] [ 0.817977 0.35349 0.56122 ] ] } "species" { "source-value" [ "Zr" "Zr" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Se" "Se" "Se" "Se" "Br" "Br" "Br" "Br" "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" 7.18728514704 "source-unit" "angstrom" } "b" { "source-value" 7.7932831 "source-unit" "angstrom" } "c" { "source-value" 13.8956674057 "source-unit" "angstrom" } "beta" { "source-value" 91.9981646132 "source-unit" "degree" } }