{ "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" [ [ 0.831795 0.588108 0.724198 ] [ 0.668205 0.088108 0.775802 ] [ 0.168205 0.411892 0.275802 ] [ 0.331795 0.911892 0.224198 ] [ 0.827311 0.70298 0.877777 ] [ 0.672689 0.20298 0.622223 ] [ 0.172689 0.29702 0.122223 ] [ 0.327311 0.79702 0.377777 ] [ 0.981416 0.729492 0.731113 ] [ 0.518584 0.229492 0.768887 ] [ 0.018584 0.270508 0.268887 ] [ 0.481416 0.770508 0.231113 ] [ 0.145399 0.578249 0.751556 ] [ 0.354601 0.078249 0.748444 ] [ 0.854601 0.421751 0.248444 ] [ 0.645399 0.921751 0.251556 ] [ 0.682835 0.56808 0.608611 ] [ 0.817165 0.06808 0.891389 ] [ 0.317165 0.43192 0.391389 ] [ 0.182835 0.93192 0.108611 ] [ 0.757431 0.573841 0.84218 ] [ 0.742569 0.073841 0.65782 ] [ 0.242569 0.426159 0.15782 ] [ 0.257431 0.926159 0.34218 ] [ 0.651106 0.7628 0.85842 ] [ 0.848894 0.2628 0.64158 ] [ 0.348894 0.2372 0.14158 ] [ 0.151106 0.7372 0.35842 ] [ 0.935081 0.679585 0.008428 ] [ 0.564919 0.179585 0.491572 ] [ 0.064919 0.320415 0.991572 ] [ 0.435081 0.820415 0.508428 ] [ 0.991247 0.792534 0.853627 ] [ 0.508753 0.292534 0.646373 ] [ 0.008753 0.207466 0.146373 ] [ 0.491247 0.707466 0.353627 ] [ 0.923396 0.79633 0.619813 ] [ 0.576604 0.29633 0.880187 ] [ 0.076604 0.20367 0.380187 ] [ 0.423396 0.70367 0.119813 ] [ 0.198824 0.711007 0.77063 ] [ 0.301176 0.211007 0.72937 ] [ 0.801176 0.288993 0.22937 ] [ 0.698824 0.788993 0.27063 ] [ 0.200274 0.546397 0.639043 ] [ 0.299726 0.046397 0.860957 ] [ 0.799726 0.453603 0.360957 ] [ 0.700274 0.953603 0.139043 ] [ 0.270708 0.548858 0.875691 ] [ 0.229292 0.048858 0.624309 ] [ 0.729292 0.451142 0.124309 ] [ 0.770708 0.951142 0.375691 ] [ 0.967349 0.492162 0.760761 ] [ 0.532651 0.992162 0.739239 ] [ 0.032651 0.507838 0.239239 ] [ 0.467349 0.007838 0.260761 ] ] } "species" { "source-value" [ "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.00887759594 "source-unit" "angstrom" } "b" { "source-value" 10.37926013 "source-unit" "angstrom" } "c" { "source-value" 9.01985660402 "source-unit" "angstrom" } "beta" { "source-value" 105.956925458 "source-unit" "degree" } }