{ "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" [ [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0 0 ] [ 0.684164 0.168179 0.686028 ] [ 0.315836 0.168179 0.313972 ] [ 0.315836 0.831821 0.313972 ] [ 0.684164 0.831821 0.686028 ] [ 0.5 0.5 0 ] [ 0.184164 0.668179 0.686028 ] [ 0.815836 0.668179 0.313972 ] [ 0.815836 0.331821 0.313972 ] [ 0.184164 0.331821 0.686028 ] [ 0.147736 0 0.386036 ] [ 0.852264 0 0.613964 ] [ 0.920293 0.282585 0.696509 ] [ 0.079707 0.282585 0.303491 ] [ 0.079707 0.717415 0.303491 ] [ 0.920293 0.717415 0.696509 ] [ 0.791687 0.124497 0.071162 ] [ 0.208313 0.124497 0.928838 ] [ 0.208313 0.875503 0.928838 ] [ 0.791687 0.875503 0.071162 ] [ 0.5 0 0.5 ] [ 0.647736 0.5 0.386036 ] [ 0.352264 0.5 0.613964 ] [ 0.420293 0.782585 0.696509 ] [ 0.579707 0.782585 0.303491 ] [ 0.579707 0.217415 0.303491 ] [ 0.420293 0.217415 0.696509 ] [ 0.291687 0.624497 0.071162 ] [ 0.708313 0.624497 0.928838 ] [ 0.708313 0.375503 0.928838 ] [ 0.291687 0.375503 0.071162 ] [ 0 0.5 0.5 ] ] } "species" { "source-value" [ "Tl" "Tl" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.3220919424 "source-unit" "angstrom" } "b" { "source-value" 14.8736777702 "source-unit" "angstrom" } "c" { "source-value" 6.62017782612 "source-unit" "angstrom" } "beta" { "source-value" 118.470983485 "source-unit" "degree" } }