{ "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 0.5 0.5 ] [ 0.918069 0.5 0.808622 ] [ 0.081931 0.5 0.191378 ] [ 0.822946 0 0.224906 ] [ 0.177054 0 0.775094 ] [ 0.5 0 0.5 ] [ 0.418069 0 0.808622 ] [ 0.581931 0 0.191378 ] [ 0.322946 0.5 0.224906 ] [ 0.677054 0.5 0.775094 ] [ 0.22008 0 0.505653 ] [ 0.241564 0 0.100388 ] [ 0.758436 0 0.899612 ] [ 0.77992 0 0.494347 ] [ 0.157234 0.5 0.493209 ] [ 0.883999 0.5 0.109942 ] [ 0.116001 0.5 0.890058 ] [ 0.972863 0.5 0.143204 ] [ 0.027137 0.5 0.856796 ] [ 0.205743 0.5 0.279916 ] [ 0.794257 0.5 0.720084 ] [ 0 0 0 ] [ 0.153445 0 0.09779 ] [ 0.911709 0 0.544287 ] [ 0.088291 0 0.455713 ] [ 0.933774 0 0.292567 ] [ 0.066226 0 0.707433 ] [ 0.842766 0.5 0.506791 ] [ 0.846555 0 0.90221 ] [ 0.72008 0.5 0.505653 ] [ 0.741564 0.5 0.100388 ] [ 0.258436 0.5 0.899612 ] [ 0.27992 0.5 0.494347 ] [ 0.657234 0 0.493209 ] [ 0.383999 0 0.109942 ] [ 0.616001 0 0.890058 ] [ 0.472863 0 0.143204 ] [ 0.527137 0 0.856796 ] [ 0.705743 0 0.279916 ] [ 0.294257 0 0.720084 ] [ 0.5 0.5 0 ] [ 0.653445 0.5 0.09779 ] [ 0.411709 0.5 0.544287 ] [ 0.588291 0.5 0.455713 ] [ 0.433774 0.5 0.292567 ] [ 0.566226 0.5 0.707433 ] [ 0.342766 0 0.506791 ] [ 0.346555 0.5 0.90221 ] [ 0.081004 0 0.949703 ] [ 0.918996 0 0.050297 ] [ 0.804946 0.5 0.969855 ] [ 0.195054 0.5 0.030145 ] [ 0.101412 0.5 0.62714 ] [ 0.766565 0.5 0.352469 ] [ 0.846674 0 0.654986 ] [ 0.153326 0 0.345014 ] [ 0.986854 0 0.730589 ] [ 0.013146 0 0.269411 ] [ 0.898588 0.5 0.37286 ] [ 0.233435 0.5 0.647531 ] [ 0.581004 0.5 0.949703 ] [ 0.418996 0.5 0.050297 ] [ 0.304946 0 0.969855 ] [ 0.695054 0 0.030145 ] [ 0.601412 0 0.62714 ] [ 0.266565 0 0.352469 ] [ 0.346674 0.5 0.654986 ] [ 0.653326 0.5 0.345014 ] [ 0.486854 0.5 0.730589 ] [ 0.513146 0.5 0.269411 ] [ 0.398588 0 0.37286 ] [ 0.733435 0 0.647531 ] ] } "species" { "source-value" [ "Th" "Th" "Th" "Th" "Th" "Th" "Th" "Th" "Th" "Th" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 28.8405488568 "source-unit" "angstrom" } "b" { "source-value" 3.76156764118 "source-unit" "angstrom" } "c" { "source-value" 9.22213142913 "source-unit" "angstrom" } "beta" { "source-value" 102.997490148 "source-unit" "degree" } }