{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0.950192 0.742954 0.611587 ] [ 0.049808 0.257046 0.388413 ] [ 0.447084 0.245401 0.89015 ] [ 0.552916 0.754599 0.10985 ] [ 0.857882 0.432296 0.616198 ] [ 0.549808 0.742954 0.888413 ] [ 0.142118 0.567704 0.383802 ] [ 0.947084 0.754599 0.39015 ] [ 0.052916 0.245401 0.60985 ] [ 0.450192 0.257046 0.111587 ] [ 0.357882 0.567704 0.116198 ] [ 0.642118 0.432296 0.883802 ] [ 0.25 0.723279 0.75 ] [ 0.75 0.276721 0.25 ] [ 0.097339 0.102738 0.886363 ] [ 0.545785 0.779366 0.602122 ] [ 0.045785 0.220634 0.102122 ] [ 0.185734 0.895163 0.102711 ] [ 0.902661 0.897262 0.113637 ] [ 0.454215 0.220634 0.397878 ] [ 0.597339 0.897262 0.386363 ] [ 0.814266 0.104837 0.897289 ] [ 0.685734 0.104837 0.602711 ] [ 0.402661 0.102738 0.613637 ] [ 0.314266 0.895163 0.397289 ] [ 0.954215 0.779366 0.897878 ] ] } "species" { "source-value" [ "Sb" "Sb" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "I" "I" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.49630194716 "source-unit" "angstrom" } "b" { "source-value" 7.25856527 "source-unit" "angstrom" } "c" { "source-value" 11.0171234849 "source-unit" "angstrom" } "beta" { "source-value" 108.703719355 "source-unit" "degree" } }