{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.66482 0.937168 0.410006 ] [ 0.33518 0.937168 0.089994 ] [ 0.33518 0.062832 0.589994 ] [ 0.66482 0.062832 0.910006 ] [ 0.084736 0.812139 0.589753 ] [ 0.915264 0.812139 0.910247 ] [ 0.915264 0.187861 0.410247 ] [ 0.084736 0.187861 0.089753 ] [ 0.16482 0.437168 0.410006 ] [ 0.83518 0.437168 0.089994 ] [ 0.83518 0.562832 0.589994 ] [ 0.16482 0.562832 0.910006 ] [ 0.584736 0.312139 0.589753 ] [ 0.415264 0.312139 0.910247 ] [ 0.415264 0.687861 0.410247 ] [ 0.584736 0.687861 0.089753 ] [ 0 0.563786 0.25 ] [ 0 0.436214 0.75 ] [ 0.751109 0.811041 0.24993 ] [ 0.248891 0.811041 0.25007 ] [ 0.248891 0.188959 0.75007 ] [ 0.751109 0.188959 0.74993 ] [ 0 0.062521 0.25 ] [ 0 0.937479 0.75 ] [ 0.5 0.063786 0.25 ] [ 0.5 0.936214 0.75 ] [ 0.251109 0.311041 0.24993 ] [ 0.748891 0.311041 0.25007 ] [ 0.748891 0.688959 0.75007 ] [ 0.251109 0.688959 0.74993 ] [ 0.5 0.562521 0.25 ] [ 0.5 0.437479 0.75 ] [ 0.030113 0.812734 0.371258 ] [ 0.969887 0.812734 0.128742 ] [ 0.969887 0.187266 0.628742 ] [ 0.030113 0.187266 0.871258 ] [ 0.28037 0.062298 0.370622 ] [ 0.71963 0.062298 0.129378 ] [ 0.71963 0.937702 0.629378 ] [ 0.28037 0.937702 0.870622 ] [ 0.530113 0.312734 0.371258 ] [ 0.469887 0.312734 0.128742 ] [ 0.469887 0.687266 0.628742 ] [ 0.530113 0.687266 0.871258 ] [ 0.78037 0.562298 0.370622 ] [ 0.21963 0.562298 0.129378 ] [ 0.21963 0.437702 0.629378 ] [ 0.78037 0.437702 0.870622 ] [ 0.134591 0.193066 0.310749 ] [ 0.865409 0.193066 0.189251 ] [ 0.865409 0.806934 0.689251 ] [ 0.134591 0.806934 0.810749 ] [ 0.39536 0.931898 0.310197 ] [ 0.60464 0.931898 0.189803 ] [ 0.60464 0.068102 0.689803 ] [ 0.39536 0.068102 0.810197 ] [ 0.884633 0.943324 0.312434 ] [ 0.115367 0.943324 0.187566 ] [ 0.115367 0.056676 0.687566 ] [ 0.884633 0.056676 0.812434 ] [ 0.146585 0.681251 0.313069 ] [ 0.853415 0.681251 0.186931 ] [ 0.853415 0.318749 0.686931 ] [ 0.146585 0.318749 0.813069 ] [ 0.923836 0.686953 0.448078 ] [ 0.076164 0.686953 0.051922 ] [ 0.076164 0.313047 0.551922 ] [ 0.923836 0.313047 0.948078 ] [ 0.175315 0.938096 0.448113 ] [ 0.824685 0.938096 0.051887 ] [ 0.824685 0.061904 0.551887 ] [ 0.175315 0.061904 0.948113 ] [ 0.634591 0.693066 0.310749 ] [ 0.365409 0.693066 0.189251 ] [ 0.365409 0.306934 0.689251 ] [ 0.634591 0.306934 0.810749 ] [ 0.89536 0.431898 0.310197 ] [ 0.10464 0.431898 0.189803 ] [ 0.10464 0.568102 0.689803 ] [ 0.89536 0.568102 0.810197 ] [ 0.384633 0.443324 0.312434 ] [ 0.615367 0.443324 0.187566 ] [ 0.615367 0.556676 0.687566 ] [ 0.384633 0.556676 0.812434 ] [ 0.646585 0.181251 0.313069 ] [ 0.353415 0.181251 0.186931 ] [ 0.353415 0.818749 0.686931 ] [ 0.646585 0.818749 0.813069 ] [ 0.423836 0.186953 0.448078 ] [ 0.576164 0.186953 0.051922 ] [ 0.576164 0.813047 0.551922 ] [ 0.423836 0.813047 0.948078 ] [ 0.675315 0.438096 0.448113 ] [ 0.324685 0.438096 0.051887 ] [ 0.324685 0.561904 0.551887 ] [ 0.675315 0.561904 0.948113 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.1892195733 "source-unit" "angstrom" } "b" { "source-value" 11.1913679215 "source-unit" "angstrom" } "c" { "source-value" 20.4895744358 "source-unit" "angstrom" } "beta" { "source-value" 97.8638651412 "source-unit" "degree" } }