{ "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" [ [ 0.55103 0.134861 0.657549 ] [ 0.94897 0.634861 0.842451 ] [ 0.05103 0.365139 0.157549 ] [ 0.44897 0.865139 0.342451 ] [ 0.129228 0.382297 0.412613 ] [ 0.462297 0.104642 0.36856 ] [ 0.782428 0.37909 0.21584 ] [ 0.217572 0.62091 0.78416 ] [ 0.629228 0.117703 0.912613 ] [ 0.370772 0.882297 0.087387 ] [ 0.691786 0.614634 0.935114 ] [ 0.808214 0.114634 0.564886 ] [ 0.457204 0.654928 0.380199 ] [ 0.537703 0.895358 0.63144 ] [ 0.191786 0.885366 0.435114 ] [ 0.717572 0.87909 0.28416 ] [ 0.957204 0.845072 0.880199 ] [ 0.282428 0.12091 0.71584 ] [ 0.037703 0.604642 0.13144 ] [ 0.962297 0.395358 0.86856 ] [ 0.542796 0.345072 0.619801 ] [ 0.308214 0.385366 0.064886 ] [ 0.870772 0.617703 0.587387 ] [ 0.042796 0.154928 0.119801 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 8.44681016998 "source-unit" "angstrom" } "b" { "source-value" 10.75808049 "source-unit" "angstrom" } "c" { "source-value" 8.57188192186 "source-unit" "angstrom" } "beta" { "source-value" 90.6289755088 "source-unit" "degree" } }