{ "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" [ [ 0.833473 0.518233 0.625234 ] [ 0.166527 0.518233 0.874766 ] [ 0.166527 0.481767 0.374766 ] [ 0.833473 0.481767 0.125234 ] [ 0.333473 0.018233 0.625234 ] [ 0.666527 0.018233 0.874766 ] [ 0.666527 0.981767 0.374766 ] [ 0.333473 0.981767 0.125234 ] [ 0 0.044986 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0 0.955014 0.25 ] [ 0.5 0.544986 0.75 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.455014 0.25 ] [ 0.071058 0.194061 0.137652 ] [ 0.071058 0.805939 0.637652 ] [ 0.162762 0.015878 0.91113 ] [ 0.928942 0.194061 0.362348 ] [ 0.913326 0.725272 0.349569 ] [ 0.162762 0.984122 0.41113 ] [ 0.086674 0.274728 0.650431 ] [ 0.913326 0.274728 0.849569 ] [ 0.086674 0.725272 0.150431 ] [ 0.928942 0.805939 0.862348 ] [ 0.837238 0.984122 0.08887 ] [ 0.837238 0.015878 0.58887 ] [ 0.571058 0.694061 0.137652 ] [ 0.571058 0.305939 0.637652 ] [ 0.662762 0.515878 0.91113 ] [ 0.428942 0.694061 0.362348 ] [ 0.413326 0.225272 0.349569 ] [ 0.662762 0.484122 0.41113 ] [ 0.586674 0.774728 0.650431 ] [ 0.413326 0.774728 0.849569 ] [ 0.586674 0.225272 0.150431 ] [ 0.428942 0.305939 0.862348 ] [ 0.337238 0.484122 0.08887 ] [ 0.337238 0.515878 0.58887 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cl" "Cl" "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" 12.2139686066 "source-unit" "angstrom" } "b" { "source-value" 6.99294533 "source-unit" "angstrom" } "c" { "source-value" 12.5654424472 "source-unit" "angstrom" } "beta" { "source-value" 90.6196526762 "source-unit" "degree" } }