{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.517957 0.285591 0.884059 ] [ 0.480291 0.924169 0.880124 ] [ 0.519709 0.075831 0.119876 ] [ 0.482043 0.714409 0.115941 ] [ 0.519709 0.424169 0.619876 ] [ 0.480291 0.575831 0.380124 ] [ 0.517957 0.214409 0.384059 ] [ 0.482043 0.785591 0.615941 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.864674 0.091087 0.715022 ] [ 0.864674 0.408913 0.215022 ] [ 0.135326 0.908913 0.284978 ] [ 0.135326 0.591087 0.784978 ] [ 0.719124 0.651747 0.977832 ] [ 0.280876 0.348253 0.022168 ] [ 0.719124 0.848253 0.477832 ] [ 0.280876 0.151747 0.522168 ] [ 0.647421 0.559136 0.238885 ] [ 0.922313 0.567805 0.657081 ] [ 0.70871 0.2317 0.248345 ] [ 0.352579 0.059136 0.261115 ] [ 0.077687 0.067805 0.842919 ] [ 0.647421 0.940864 0.738885 ] [ 0.670276 0.399481 0.473195 ] [ 0.329724 0.600519 0.526805 ] [ 0.077687 0.432195 0.342919 ] [ 0.922313 0.932195 0.157081 ] [ 0.70871 0.2683 0.748345 ] [ 0.352579 0.440864 0.761115 ] [ 0.29129 0.7683 0.751655 ] [ 0.29129 0.7317 0.251655 ] [ 0.329724 0.899481 0.026805 ] [ 0.670276 0.100519 0.973195 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Se" "Se" "Se" "Se" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.49140041366 "source-unit" "angstrom" } "b" { "source-value" 8.25471015 "source-unit" "angstrom" } "c" { "source-value" 11.2373110553 "source-unit" "angstrom" } "beta" { "source-value" 99.0643064062 "source-unit" "degree" } }