{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pn2b" } "basis-atom-coordinates" { "source-value" [ [ 0.741921 0.401789 0.89153 ] [ 0 0.85618 0 ] [ 0.241599 0.198179 0.31137 ] [ 0.241599 0.698179 0.18863 ] [ 0.749601 0.281337 0.22695 ] [ 0.492458 0.004254 0.854587 ] [ 0.250399 0.281337 0.77305 ] [ 0.258079 0.401789 0.10847 ] [ 0.507542 0.004254 0.145413 ] [ 0.507542 0.504254 0.354587 ] [ 0.492458 0.504254 0.645413 ] [ 0.772231 0.069485 0.404918 ] [ 0 0.17737 0 ] [ 0.227769 0.069485 0.595082 ] [ 0 0.67737 0.5 ] [ 0.772231 0.569485 0.095082 ] [ 0.758401 0.698179 0.81137 ] [ 0 0.35618 0.5 ] [ 0.250399 0.781337 0.72695 ] [ 0.758401 0.198179 0.68863 ] [ 0.258079 0.901789 0.39153 ] [ 0.749601 0.781337 0.27305 ] [ 0.227769 0.569485 0.904918 ] [ 0.741921 0.901789 0.60847 ] [ 0.5 0.810603 0 ] [ 0.5 0.204883 0 ] [ 0.983225 0.484082 0.699026 ] [ 0.5 0.704883 0.5 ] [ 0.016775 0.984082 0.199026 ] [ 0.016775 0.484082 0.300974 ] [ 0.983225 0.984082 0.800974 ] [ 0.5 0.310603 0.5 ] [ 0.669871 0.286767 0.028262 ] [ 0.5 0.492947 0 ] [ 0.934931 0.251308 0.840972 ] [ 0.434812 0.207444 0.117141 ] [ 0.218058 0.533716 0.255768 ] [ 0.658873 0.903272 0.991741 ] [ 0.150733 0.879961 0.184285 ] [ 0.672764 0.227732 0.511606 ] [ 0.341127 0.403272 0.491741 ] [ 0.565188 0.707444 0.617141 ] [ 0.340139 0.114833 0.976343 ] [ 0.669871 0.786767 0.471738 ] [ 0.330129 0.286767 0.971738 ] [ 0.138882 0.567547 0.074099 ] [ 0.330129 0.786767 0.528262 ] [ 0.924879 0.228175 0.370463 ] [ 0.447008 0.923627 0.699751 ] [ 0.075121 0.728175 0.870463 ] [ 0.076507 0.520461 0.411083 ] [ 0.5 0.992947 0.5 ] [ 0.934931 0.751308 0.659028 ] [ 0.340139 0.614833 0.523657 ] [ 0.659861 0.114833 0.023657 ] [ 0 0.377749 0 ] [ 0.065069 0.251308 0.159028 ] [ 0.108321 0.085778 0.780462 ] [ 0.658873 0.403272 0.508259 ] [ 0.518339 0.312602 0.376732 ] [ 0.047811 0.442109 0.808811 ] [ 0 0.877749 0.5 ] [ 0.923493 0.520461 0.588917 ] [ 0.434812 0.707444 0.382859 ] [ 0.565188 0.207444 0.882859 ] [ 0.891679 0.085778 0.219538 ] [ 0.952189 0.942109 0.308811 ] [ 0.849267 0.379961 0.684285 ] [ 0.076507 0.020461 0.088917 ] [ 0.924879 0.728175 0.129537 ] [ 0.781942 0.033716 0.755768 ] [ 0.923493 0.020461 0.911083 ] [ 0.481661 0.312602 0.623268 ] [ 0.849267 0.879961 0.815715 ] [ 0.171376 0.924243 0.845919 ] [ 0.518339 0.812602 0.123268 ] [ 0.075121 0.228175 0.629537 ] [ 0.44189 0.135883 0.717783 ] [ 0.341127 0.903272 0.008259 ] [ 0.171376 0.424243 0.654081 ] [ 0.55811 0.135883 0.282217 ] [ 0.327236 0.227732 0.488394 ] [ 0.828624 0.424243 0.345919 ] [ 0.861118 0.067547 0.574099 ] [ 0.327236 0.727732 0.011606 ] [ 0.55811 0.635883 0.217783 ] [ 0.108321 0.585778 0.719538 ] [ 0.552992 0.423627 0.199751 ] [ 0.447008 0.423627 0.800249 ] [ 0.150733 0.379961 0.315715 ] [ 0.218058 0.033716 0.244232 ] [ 0.952189 0.442109 0.191189 ] [ 0.138882 0.067547 0.425901 ] [ 0.828624 0.924243 0.154081 ] [ 0.659861 0.614833 0.476343 ] [ 0.065069 0.751308 0.340972 ] [ 0.047811 0.942109 0.691189 ] [ 0.781942 0.533716 0.744232 ] [ 0.672764 0.727732 0.988394 ] [ 0.891679 0.585778 0.280462 ] [ 0.481661 0.812602 0.876732 ] [ 0.552992 0.923627 0.300249 ] [ 0.861118 0.567547 0.925901 ] [ 0.44189 0.635883 0.782217 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.65853975 "source-unit" "angstrom" } "b" { "source-value" 14.79851483 "source-unit" "angstrom" } "c" { "source-value" 15.10369841 "source-unit" "angstrom" } }