{ "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" [ [ 0.102041 0.852837 0.118795 ] [ 0.897959 0.852837 0.381205 ] [ 0.897959 0.147163 0.881205 ] [ 0.102041 0.147163 0.618795 ] [ 0.602041 0.352837 0.118795 ] [ 0.397959 0.352837 0.381205 ] [ 0.397959 0.647163 0.881205 ] [ 0.602041 0.647163 0.618795 ] [ 0 0.169816 0.25 ] [ 0 0.830184 0.75 ] [ 0.5 0.669816 0.25 ] [ 0.5 0.330184 0.75 ] [ 0.652559 0.998364 0.067531 ] [ 0.347441 0.998364 0.432469 ] [ 0.347441 0.001636 0.932469 ] [ 0.652559 0.001636 0.567531 ] [ 0.869565 0.644439 0.043631 ] [ 0.130435 0.644439 0.456369 ] [ 0.130435 0.355561 0.956369 ] [ 0.869565 0.355561 0.543631 ] [ 0 0.505476 0.25 ] [ 0 0.494524 0.75 ] [ 0.152559 0.498364 0.067531 ] [ 0.847441 0.498364 0.432469 ] [ 0.847441 0.501636 0.932469 ] [ 0.152559 0.501636 0.567531 ] [ 0.369565 0.144439 0.043631 ] [ 0.630435 0.144439 0.456369 ] [ 0.630435 0.855561 0.956369 ] [ 0.369565 0.855561 0.543631 ] [ 0.5 0.005476 0.25 ] [ 0.5 0.994524 0.75 ] [ 0.749187 0.048563 0.114128 ] [ 0.250813 0.048563 0.385872 ] [ 0.250813 0.951437 0.885872 ] [ 0.749187 0.951437 0.614128 ] [ 0.271857 0.157915 0.101255 ] [ 0.728143 0.157915 0.398745 ] [ 0.728143 0.842085 0.898745 ] [ 0.271857 0.842085 0.601255 ] [ 0 0.412962 0.25 ] [ 0 0.587038 0.75 ] [ 0.249187 0.548563 0.114128 ] [ 0.750813 0.548563 0.385872 ] [ 0.750813 0.451437 0.885872 ] [ 0.249187 0.451437 0.614128 ] [ 0.771857 0.657915 0.101255 ] [ 0.228143 0.657915 0.398745 ] [ 0.228143 0.342085 0.898745 ] [ 0.771857 0.342085 0.601255 ] [ 0.5 0.912962 0.25 ] [ 0.5 0.087038 0.75 ] [ 0.83931 0.999771 0.188846 ] [ 0.16069 0.999771 0.311154 ] [ 0.16069 0.000229 0.811154 ] [ 0.83931 0.000229 0.688846 ] [ 0.763282 0.150319 0.090928 ] [ 0.236718 0.150319 0.409072 ] [ 0.236718 0.849681 0.909072 ] [ 0.763282 0.849681 0.590928 ] [ 0.133708 0.107495 0.080724 ] [ 0.866292 0.107495 0.419276 ] [ 0.866292 0.892505 0.919276 ] [ 0.133708 0.892505 0.580724 ] [ 0.804815 0.721177 0.181431 ] [ 0.195185 0.721177 0.318569 ] [ 0.195185 0.278823 0.818569 ] [ 0.804815 0.278823 0.681431 ] [ 0.054055 0.363882 0.336538 ] [ 0.945945 0.363882 0.163462 ] [ 0.945945 0.636118 0.663462 ] [ 0.054055 0.636118 0.836538 ] [ 0.33931 0.499771 0.188846 ] [ 0.66069 0.499771 0.311154 ] [ 0.66069 0.500229 0.811154 ] [ 0.33931 0.500229 0.688846 ] [ 0.263282 0.650319 0.090928 ] [ 0.736718 0.650319 0.409072 ] [ 0.736718 0.349681 0.909072 ] [ 0.263282 0.349681 0.590928 ] [ 0.633708 0.607495 0.080724 ] [ 0.366292 0.607495 0.419276 ] [ 0.366292 0.392505 0.919276 ] [ 0.633708 0.392505 0.580724 ] [ 0.304815 0.221177 0.181431 ] [ 0.695185 0.221177 0.318569 ] [ 0.695185 0.778823 0.818569 ] [ 0.304815 0.778823 0.681431 ] [ 0.554055 0.863882 0.336538 ] [ 0.445945 0.863882 0.163462 ] [ 0.445945 0.136118 0.663462 ] [ 0.554055 0.136118 0.836538 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "Bi" "Bi" "Bi" "Bi" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "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" 8.06815838 "source-unit" "angstrom" } "b" { "source-value" 12.04068268 "source-unit" "angstrom" } "c" { "source-value" 12.38186502 "source-unit" "angstrom" } "beta" { "source-value" 94.55770391 "source-unit" "degree" } }