{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.874311 0 0.722228 ] [ 0.210281 0 0.620557 ] [ 0.172021 0 0.964816 ] [ 0.789719 0 0.379443 ] [ 0.827979 0 0.035184 ] [ 0.125689 0 0.277772 ] [ 0.031762 0.5 0.660541 ] [ 0 0.5 0 ] [ 0.968238 0.5 0.339459 ] [ 0.374311 0.5 0.722228 ] [ 0.710281 0.5 0.620557 ] [ 0.672021 0.5 0.964816 ] [ 0.289719 0.5 0.379443 ] [ 0.327979 0.5 0.035184 ] [ 0.625689 0.5 0.277772 ] [ 0.531762 0 0.660541 ] [ 0.5 0 0 ] [ 0.468238 0 0.339459 ] [ 0.141043 0.5 0.488242 ] [ 0.969347 0 0.187707 ] [ 0.030653 0 0.812293 ] [ 0.182555 0.5 0.130245 ] [ 0.858957 0.5 0.511758 ] [ 0.817445 0.5 0.869755 ] [ 0.641043 0 0.488242 ] [ 0.469347 0.5 0.187707 ] [ 0.530653 0.5 0.812293 ] [ 0.682555 0 0.130245 ] [ 0.358957 0 0.511758 ] [ 0.317445 0 0.869755 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "N" "N" "N" "N" "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" 15.0726125384 "source-unit" "angstrom" } "b" { "source-value" 3.78927707 "source-unit" "angstrom" } "c" { "source-value" 9.36308270103 "source-unit" "angstrom" } "beta" { "source-value" 100.530568866 "source-unit" "degree" } }