{ "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" [ [ 0.066807 0.500741 0.829274 ] [ 0.933193 0.500741 0.670726 ] [ 0.933193 0.499259 0.170726 ] [ 0.066807 0.499259 0.329274 ] [ 0.07428 0.988839 0.67715 ] [ 0.92572 0.988839 0.82285 ] [ 0.92572 0.011161 0.32285 ] [ 0.07428 0.011161 0.17715 ] [ 0.242318 0.258025 0.797918 ] [ 0.757682 0.258025 0.702082 ] [ 0.757682 0.741975 0.202082 ] [ 0.242318 0.741975 0.297918 ] [ 0.048487 0.75046 0.005811 ] [ 0.951513 0.75046 0.494189 ] [ 0.951513 0.24954 0.994189 ] [ 0.048487 0.24954 0.505811 ] [ 0.158658 0.746462 0.504303 ] [ 0.841342 0.746462 0.995697 ] [ 0.841342 0.253538 0.495697 ] [ 0.158658 0.253538 0.004303 ] [ 0.752832 0.271015 0.090866 ] [ 0.247168 0.271015 0.409134 ] [ 0.247168 0.728985 0.909134 ] [ 0.752832 0.728985 0.590866 ] [ 0.566807 0.000741 0.829274 ] [ 0.433193 0.000741 0.670726 ] [ 0.433193 0.999259 0.170726 ] [ 0.566807 0.999259 0.329274 ] [ 0.57428 0.488839 0.67715 ] [ 0.42572 0.488839 0.82285 ] [ 0.42572 0.511161 0.32285 ] [ 0.57428 0.511161 0.17715 ] [ 0.742318 0.758025 0.797918 ] [ 0.257682 0.758025 0.702082 ] [ 0.257682 0.241975 0.202082 ] [ 0.742318 0.241975 0.297918 ] [ 0.548487 0.25046 0.005811 ] [ 0.451513 0.25046 0.494189 ] [ 0.451513 0.74954 0.994189 ] [ 0.548487 0.74954 0.505811 ] [ 0.658658 0.246462 0.504303 ] [ 0.341342 0.246462 0.995697 ] [ 0.341342 0.753538 0.495697 ] [ 0.658658 0.753538 0.004303 ] [ 0.252832 0.771015 0.090866 ] [ 0.747168 0.771015 0.409134 ] [ 0.747168 0.228985 0.909134 ] [ 0.252832 0.228985 0.590866 ] [ 0.100525 0.001322 0.358965 ] [ 0.899475 0.001322 0.141035 ] [ 0.899475 0.998678 0.641035 ] [ 0.100525 0.998678 0.858965 ] [ 0.886375 0.514204 0.344135 ] [ 0.113625 0.514204 0.155865 ] [ 0.113625 0.485796 0.655865 ] [ 0.886375 0.485796 0.844135 ] [ 0.600525 0.501322 0.358965 ] [ 0.399475 0.501322 0.141035 ] [ 0.399475 0.498678 0.641035 ] [ 0.600525 0.498678 0.858965 ] [ 0.386375 0.014204 0.344135 ] [ 0.613625 0.014204 0.155865 ] [ 0.613625 0.985796 0.655865 ] [ 0.386375 0.985796 0.844135 ] ] } "species" { "source-value" [ "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.8100439498 "source-unit" "angstrom" } "b" { "source-value" 5.13859348 "source-unit" "angstrom" } "c" { "source-value" 14.6589341288 "source-unit" "angstrom" } "beta" { "source-value" 90.6404332249 "source-unit" "degree" } }