{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mbm" } "basis-atom-coordinates" { "source-value" [ [ 0.636048 0.136048 0 ] [ 0.363952 0.863952 0 ] [ 0.136048 0.363952 0 ] [ 0.863952 0.636048 0 ] [ 0.6729 0.422234 0.5 ] [ 0.3271 0.577766 0.5 ] [ 0.1729 0.077766 0.5 ] [ 0.577766 0.6729 0.5 ] [ 0.8271 0.922234 0.5 ] [ 0.077766 0.8271 0.5 ] [ 0.922234 0.1729 0.5 ] [ 0.422234 0.3271 0.5 ] [ 0.5 0 0.5 ] [ 0.327446 0.172554 0 ] [ 0.672554 0.827446 0 ] [ 0.827446 0.327446 0 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.172554 0.672554 0 ] [ 0 0.5 0.5 ] [ 0.58635 0.271218 0.5 ] [ 0.41365 0.728782 0.5 ] [ 0.271218 0.41365 0.5 ] [ 0.91365 0.771218 0.5 ] [ 0.228782 0.91365 0.5 ] [ 0.08635 0.228782 0.5 ] [ 0.771218 0.08635 0.5 ] [ 0.728782 0.58635 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 12.1335254 "source-unit" "angstrom" } "c" { "source-value" 4.37539369 "source-unit" "angstrom" } }