{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.804521 0.75 0.616603 ] [ 0.648437 0.25 0.370585 ] [ 0.604418 0.25 0.825302 ] [ 0.924416 0.75 0.095628 ] [ 0.395582 0.75 0.174698 ] [ 0.195479 0.25 0.383397 ] [ 0.075584 0.25 0.904372 ] [ 0.351563 0.75 0.629415 ] [ 0.839036 0.75 0.852717 ] [ 0.583331 0.25 0.604466 ] [ 0.160964 0.25 0.147283 ] [ 0.416669 0.75 0.395534 ] [ 0.347427 0.75 0.903825 ] [ 0.921103 0.75 0.357971 ] [ 0.652573 0.25 0.096175 ] [ 0.078897 0.25 0.642029 ] [ 0.477645 0.25 0.660353 ] [ 0.30529 0.75 0.444807 ] [ 0.522355 0.75 0.339647 ] [ 0.268948 0.25 0.205243 ] [ 0.69471 0.25 0.555193 ] [ 0.731052 0.75 0.794757 ] [ 0.947174 0.75 0.909467 ] [ 0.052826 0.25 0.090533 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "B" "B" "B" "B" "I" "I" "I" "I" "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" 10.4205194586 "source-unit" "angstrom" } "b" { "source-value" 4.23943708 "source-unit" "angstrom" } "c" { "source-value" 13.4120925286 "source-unit" "angstrom" } "beta" { "source-value" 91.4152006502 "source-unit" "degree" } }