{ "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 0.895872 0.75 ] [ 0 0.104128 0.25 ] [ 0.5 0.395872 0.75 ] [ 0.5 0.604128 0.25 ] [ 0.880945 0.636318 0.397228 ] [ 0.119055 0.363682 0.602772 ] [ 0.880945 0.363682 0.897228 ] [ 0.119055 0.636318 0.102772 ] [ 0.380945 0.136318 0.397228 ] [ 0.619055 0.863682 0.602772 ] [ 0.380945 0.863682 0.897228 ] [ 0.619055 0.136318 0.102772 ] [ 0.295728 0.943934 0.329621 ] [ 0.295728 0.056066 0.829621 ] [ 0.704272 0.943934 0.170379 ] [ 0.704272 0.056066 0.670379 ] [ 0.795728 0.443934 0.329621 ] [ 0.795728 0.556066 0.829621 ] [ 0.204272 0.443934 0.170379 ] [ 0.204272 0.556066 0.670379 ] [ 0.942116 0.220418 0.945542 ] [ 0.057884 0.779582 0.054458 ] [ 0.942116 0.779582 0.445542 ] [ 0.057884 0.220418 0.554458 ] [ 0.442116 0.720418 0.945542 ] [ 0.557884 0.279582 0.054458 ] [ 0.442116 0.279582 0.445542 ] [ 0.557884 0.720418 0.554458 ] ] } "species" { "source-value" [ "Pb" "Pb" "Pb" "Pb" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.0730956652 "source-unit" "angstrom" } "b" { "source-value" 6.54750872461 "source-unit" "angstrom" } "c" { "source-value" 8.35064534633 "source-unit" "angstrom" } "beta" { "source-value" 90.1013440812 "source-unit" "degree" } }