{ "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 0 0 ] [ 0.5 0.5 0 ] [ 0.817169 0.833106 0.317855 ] [ 0.5 0 0 ] [ 0.182831 0.166894 0.682145 ] [ 0.182831 0.833106 0.682145 ] [ 0.817169 0.166894 0.317855 ] [ 0.317169 0.333106 0.317855 ] [ 0 0.5 0 ] [ 0.682831 0.666894 0.682145 ] [ 0.682831 0.333106 0.682145 ] [ 0.317169 0.666894 0.317855 ] [ 0.293383 0.125252 0.058132 ] [ 0.07976 0.219624 0.313244 ] [ 0.07976 0.780376 0.313244 ] [ 0 0 0.5 ] [ 0.92024 0.780376 0.686756 ] [ 0.293383 0.874748 0.058132 ] [ 0.353433 0 0.621237 ] [ 0.646567 0 0.378763 ] [ 0.706617 0.125252 0.941868 ] [ 0.92024 0.219624 0.686756 ] [ 0.706617 0.874748 0.941868 ] [ 0.793383 0.625252 0.058132 ] [ 0.57976 0.719624 0.313244 ] [ 0.57976 0.280376 0.313244 ] [ 0.5 0.5 0.5 ] [ 0.42024 0.280376 0.686756 ] [ 0.793383 0.374748 0.058132 ] [ 0.853433 0.5 0.621237 ] [ 0.146567 0.5 0.378763 ] [ 0.206617 0.625252 0.941868 ] [ 0.42024 0.719624 0.686756 ] [ 0.206617 0.374748 0.941868 ] ] } "species" { "source-value" [ "Cs" "Cs" "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" 12.4959086153 "source-unit" "angstrom" } "b" { "source-value" 14.886711395 "source-unit" "angstrom" } "c" { "source-value" 6.9409451289 "source-unit" "angstrom" } "beta" { "source-value" 120.260140069 "source-unit" "degree" } }