{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmn2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.230272 0.751721 ] [ 0.5 0.03152 0.13474 ] [ 0.5 0.584116 0.912709 ] [ 0 0.41035 0.084894 ] [ 0 0.974554 0.864246 ] [ 0.5 0.025446 0.364246 ] [ 0 0.415884 0.412709 ] [ 0 0.96848 0.63474 ] [ 0.5 0.58965 0.584894 ] [ 0 0.769728 0.251721 ] [ 0 0.752617 0.057066 ] [ 0 0.751306 0.443256 ] [ 0.5 0.247383 0.557066 ] [ 0 0.688558 0.750121 ] [ 0.5 0.311442 0.250121 ] [ 0.5 0.248694 0.943256 ] [ 0.5 0.850545 0.98754 ] [ 0 0.142241 0.24966 ] [ 0.5 0.539071 0.749419 ] [ 0 0.354149 0.86901 ] [ 0.5 0.645851 0.36901 ] [ 0 0.351643 0.630734 ] [ 0 0.145588 0.015633 ] [ 0 0.149455 0.48754 ] [ 0.5 0.857759 0.74966 ] [ 0 0.460929 0.249419 ] [ 0.5 0.854412 0.515633 ] [ 0.5 0.648357 0.130734 ] [ 0 0.886842 0.126058 ] [ 0.5 0.903265 0.248323 ] [ 0.5 0.113158 0.626058 ] [ 0 0.70771 0.851389 ] [ 0 0.895873 0.370161 ] [ 0 0.609148 0.999053 ] [ 0 0.096735 0.748323 ] [ 0.5 0.29229 0.351389 ] [ 0.5 0.288783 0.149519 ] [ 0 0.596146 0.504882 ] [ 0.5 0.403854 0.004882 ] [ 0 0.711217 0.649519 ] [ 0.5 0.104127 0.870161 ] [ 0.5 0.390852 0.499053 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "V" "V" "V" "V" "V" "V" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.82825164989 "source-unit" "angstrom" } "b" { "source-value" 10.3375386889 "source-unit" "angstrom" } "c" { "source-value" 18.1054114652 "source-unit" "angstrom" } }