{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.532526 0.878738 0.352818 ] [ 0.467474 0.121262 0.647182 ] [ 0.144933 0.631224 0.139477 ] [ 0.032526 0.621262 0.852818 ] [ 0.855067 0.368776 0.860523 ] [ 0.644933 0.868776 0.639477 ] [ 0.167533 0.267729 0.006616 ] [ 0.332467 0.767729 0.493384 ] [ 0.832467 0.732271 0.993384 ] [ 0.667533 0.232271 0.506616 ] [ 0.355067 0.131224 0.360523 ] [ 0.967474 0.378738 0.147182 ] [ 0.290231 0.463346 0.644448 ] [ 0.209769 0.963346 0.855552 ] [ 0.709769 0.536654 0.355552 ] [ 0.790231 0.036654 0.144448 ] ] } "species" { "source-value" [ "Pd" "Pd" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.95376486959 "source-unit" "angstrom" } "b" { "source-value" 8.60234738 "source-unit" "angstrom" } "c" { "source-value" 13.1361842231 "source-unit" "angstrom" } "beta" { "source-value" 99.2865172869 "source-unit" "degree" } }