{ "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 ] [ 0.5 0 0.5 ] [ 0.25 0.25 0 ] [ 0.75 0.25 0 ] [ 0.75 0.75 0 ] [ 0.25 0.75 0 ] [ 0.288684 0 0.796328 ] [ 0.711316 0 0.203672 ] [ 0.788684 0.5 0.796328 ] [ 0.211316 0.5 0.203672 ] [ 0.915525 0 0.700529 ] [ 0.084475 0 0.299471 ] [ 0.415525 0.5 0.700529 ] [ 0.584475 0.5 0.299471 ] [ 0.817134 0 0.825751 ] [ 0.182866 0 0.174249 ] [ 0.273294 0.5 0.46354 ] [ 0.726706 0.5 0.53646 ] [ 0.035674 0.779272 0.752087 ] [ 0.535674 0.720728 0.752087 ] [ 0.964326 0.220728 0.247913 ] [ 0.464326 0.279272 0.247913 ] [ 0.323976 0 0.938295 ] [ 0.676024 0 0.061705 ] [ 0.317134 0.5 0.825751 ] [ 0.682866 0.5 0.174249 ] [ 0.773294 0 0.46354 ] [ 0.226706 0 0.53646 ] [ 0.535674 0.279272 0.752087 ] [ 0.035674 0.220728 0.752087 ] [ 0.464326 0.720728 0.247913 ] [ 0.964326 0.779272 0.247913 ] [ 0.823976 0.5 0.938295 ] [ 0.176024 0.5 0.061705 ] ] } "species" { "source-value" [ "Na" "Na" "Cu" "Cu" "Cu" "Cu" "H" "H" "H" "H" "Se" "Se" "Se" "Se" "O" "O" "O" "O" "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" 9.42093892 "source-unit" "angstrom" } "b" { "source-value" 6.36222402 "source-unit" "angstrom" } "c" { "source-value" 7.9260901 "source-unit" "angstrom" } "beta" { "source-value" 120.96029401 "source-unit" "degree" } }