{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/ncc" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.5 0.5 0.75 ] [ 0.5 0.5 0.25 ] [ 0.266265 0.976097 0.104914 ] [ 0.5 0 0.800792 ] [ 0.976097 0.733735 0.895086 ] [ 0.75 0.25 0 ] [ 0.023903 0.266265 0.895086 ] [ 0.5 0 0.300792 ] [ 0 0.5 0.699208 ] [ 0.733735 0.023903 0.104914 ] [ 0.25 0.75 0.5 ] [ 0.976097 0.266265 0.395086 ] [ 0.75 0.75 0.5 ] [ 0.523903 0.766265 0.104914 ] [ 0.766265 0.523903 0.395086 ] [ 0.733735 0.976097 0.604914 ] [ 0.25 0.25 0 ] [ 0.233735 0.476097 0.395086 ] [ 0.75 0.25 0.5 ] [ 0.023903 0.733735 0.395086 ] [ 0.523903 0.233735 0.604914 ] [ 0.25 0.75 0 ] [ 0.766265 0.476097 0.895086 ] [ 0 0.5 0.199208 ] [ 0.25 0.25 0.5 ] [ 0.75 0.75 0 ] [ 0.476097 0.233735 0.104914 ] [ 0.476097 0.766265 0.604914 ] [ 0.266265 0.023903 0.604914 ] [ 0.233735 0.523903 0.895086 ] [ 0.5 0 0.002423 ] [ 0.5 0 0.502423 ] [ 0 0.5 0.997577 ] [ 0 0.5 0.497577 ] [ 0.317251 0.756608 0.352736 ] [ 0.182749 0.743392 0.647264 ] [ 0.743392 0.817251 0.352736 ] [ 0.243392 0.317251 0.647264 ] [ 0.256608 0.817251 0.852736 ] [ 0.256608 0.182749 0.352736 ] [ 0.756608 0.317251 0.147264 ] [ 0 0 0 ] [ 0.743392 0.182749 0.852736 ] [ 0.817251 0.256608 0.647264 ] [ 0 0 0.5 ] [ 0.243392 0.682749 0.147264 ] [ 0.682749 0.756608 0.852736 ] [ 0.756608 0.682749 0.647264 ] [ 0.5 0.5 0 ] [ 0.182749 0.256608 0.147264 ] [ 0.5 0.5 0.5 ] [ 0.682749 0.243392 0.352736 ] [ 0.317251 0.243392 0.852736 ] [ 0.817251 0.743392 0.147264 ] [ 0 0.5 0.822565 ] [ 0 0.5 0.322565 ] [ 0.5 0 0.177435 ] [ 0.5 0 0.677435 ] [ 0.35317 0.795265 0.420561 ] [ 0.16511 0.108223 0.156186 ] [ 0.83489 0.891777 0.156186 ] [ 0.095103 0.921011 0.040436 ] [ 0.913188 0.320122 0.692335 ] [ 0.795265 0.64683 0.579439 ] [ 0.676838 0.703249 0.162133 ] [ 0.086812 0.320122 0.192335 ] [ 0.176838 0.796751 0.337867 ] [ 0.85317 0.704735 0.079439 ] [ 0.66511 0.391777 0.343814 ] [ 0.595103 0.421011 0.959564 ] [ 0.33489 0.391777 0.843814 ] [ 0.204735 0.64683 0.079439 ] [ 0.676838 0.296751 0.662133 ] [ 0.679878 0.086812 0.807665 ] [ 0.204735 0.35317 0.579439 ] [ 0.323162 0.296751 0.162133 ] [ 0.359106 0.114943 0.049409 ] [ 0.404897 0.578989 0.959564 ] [ 0.859106 0.614943 0.950591 ] [ 0.796751 0.176838 0.162133 ] [ 0.640894 0.114943 0.549409 ] [ 0.14683 0.704735 0.579439 ] [ 0.114943 0.640894 0.950591 ] [ 0.586812 0.179878 0.307665 ] [ 0.904897 0.921011 0.540436 ] [ 0.391777 0.66511 0.156186 ] [ 0.820122 0.586812 0.692335 ] [ 0.66511 0.608223 0.843814 ] [ 0.891777 0.16511 0.843814 ] [ 0.203249 0.176838 0.662133 ] [ 0.295265 0.85317 0.920561 ] [ 0.578989 0.404897 0.540436 ] [ 0.83489 0.108223 0.656186 ] [ 0.704735 0.14683 0.920561 ] [ 0.320122 0.913188 0.807665 ] [ 0.586812 0.820122 0.807665 ] [ 0.296751 0.323162 0.337867 ] [ 0.608223 0.33489 0.156186 ] [ 0.320122 0.086812 0.307665 ] [ 0.704735 0.85317 0.420561 ] [ 0.385057 0.859106 0.049409 ] [ 0.823162 0.796751 0.837867 ] [ 0.296751 0.676838 0.837867 ] [ 0.614943 0.140894 0.049409 ] [ 0.179878 0.586812 0.192335 ] [ 0.086812 0.679878 0.692335 ] [ 0.795265 0.35317 0.079439 ] [ 0.114943 0.359106 0.450591 ] [ 0.295265 0.14683 0.420561 ] [ 0.904897 0.078989 0.040436 ] [ 0.859106 0.385057 0.450591 ] [ 0.14683 0.295265 0.079439 ] [ 0.608223 0.66511 0.656186 ] [ 0.885057 0.640894 0.450591 ] [ 0.179878 0.413188 0.692335 ] [ 0.64683 0.204735 0.420561 ] [ 0.679878 0.913188 0.307665 ] [ 0.64683 0.795265 0.920561 ] [ 0.108223 0.83489 0.843814 ] [ 0.359106 0.885057 0.549409 ] [ 0.614943 0.859106 0.549409 ] [ 0.885057 0.359106 0.950591 ] [ 0.140894 0.614943 0.450591 ] [ 0.108223 0.16511 0.343814 ] [ 0.640894 0.885057 0.049409 ] [ 0.703249 0.323162 0.837867 ] [ 0.404897 0.421011 0.459564 ] [ 0.703249 0.676838 0.337867 ] [ 0.823162 0.203249 0.337867 ] [ 0.891777 0.83489 0.343814 ] [ 0.078989 0.095103 0.959564 ] [ 0.095103 0.078989 0.540436 ] [ 0.33489 0.608223 0.343814 ] [ 0.921011 0.904897 0.959564 ] [ 0.323162 0.703249 0.662133 ] [ 0.140894 0.385057 0.950591 ] [ 0.413188 0.179878 0.807665 ] [ 0.391777 0.33489 0.656186 ] [ 0.078989 0.904897 0.459564 ] [ 0.85317 0.295265 0.579439 ] [ 0.921011 0.095103 0.459564 ] [ 0.413188 0.820122 0.307665 ] [ 0.176838 0.203249 0.837867 ] [ 0.203249 0.823162 0.162133 ] [ 0.421011 0.404897 0.040436 ] [ 0.421011 0.595103 0.540436 ] [ 0.913188 0.679878 0.192335 ] [ 0.796751 0.823162 0.662133 ] [ 0.35317 0.204735 0.920561 ] [ 0.16511 0.891777 0.656186 ] [ 0.820122 0.413188 0.192335 ] [ 0.385057 0.140894 0.549409 ] [ 0.595103 0.578989 0.459564 ] [ 0.578989 0.595103 0.040436 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Te" "Te" "Te" "Te" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 9.94712531 "source-unit" "angstrom" } "c" { "source-value" 20.79878094 "source-unit" "angstrom" } }