{ "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" [ [ 0.609025 0 0.836919 ] [ 0.390975 0 0.163081 ] [ 0.109025 0.5 0.836919 ] [ 0.890975 0.5 0.163081 ] [ 0.132414 0 0.394517 ] [ 0.867586 0 0.605483 ] [ 0.632414 0.5 0.394517 ] [ 0.367586 0.5 0.605483 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.920819 0 0.312219 ] [ 0.126617 0.767474 0.132766 ] [ 0.342686 0 0.495861 ] [ 0.873383 0.767474 0.867234 ] [ 0.657314 0 0.504139 ] [ 0.126617 0.232526 0.132766 ] [ 0.873383 0.232526 0.867234 ] [ 0.079181 0 0.687781 ] [ 0.420819 0.5 0.312219 ] [ 0.626617 0.267474 0.132766 ] [ 0.842686 0.5 0.495861 ] [ 0.373383 0.267474 0.867234 ] [ 0.157314 0.5 0.504139 ] [ 0.626617 0.732526 0.132766 ] [ 0.373383 0.732526 0.867234 ] [ 0.579181 0.5 0.687781 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Hg" "Hg" "Hg" "Hg" "Pd" "Pd" "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" 11.7642388037 "source-unit" "angstrom" } "b" { "source-value" 7.05289426604 "source-unit" "angstrom" } "c" { "source-value" 10.2836850092 "source-unit" "angstrom" } "beta" { "source-value" 109.02542729 "source-unit" "degree" } }