{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.740508 0.294197 0.886362 ] [ 0.257011 0.712228 0.61596 ] [ 0.742989 0.212228 0.38404 ] [ 0.259492 0.794197 0.113638 ] [ 0.834079 0.828145 0.712405 ] [ 0.683775 0.785133 0.417072 ] [ 0.316225 0.285133 0.582928 ] [ 0.164541 0.168655 0.788009 ] [ 0.165921 0.328145 0.287595 ] [ 0.503153 0.949764 0.529231 ] [ 0.496847 0.449764 0.470769 ] [ 0.498644 0.048993 0.969196 ] [ 0.313568 0.206335 0.084393 ] [ 0.835459 0.668655 0.211991 ] [ 0.501356 0.548993 0.030804 ] [ 0.686432 0.706335 0.915607 ] [ 0.133786 0.918624 0.828521 ] [ 0.957385 0.017979 0.042803 ] [ 0.325235 0.397703 0.926926 ] [ 0.039873 0.978101 0.456252 ] [ 0.699563 0.475897 0.326924 ] [ 0.86258 0.082432 0.669433 ] [ 0.866214 0.418624 0.171479 ] [ 0.13742 0.582432 0.330567 ] [ 0.695755 0.026782 0.822569 ] [ 0.97939 0.491032 0.775881 ] [ 0.767944 0.970456 0.345582 ] [ 0.304245 0.526782 0.177431 ] [ 0.960127 0.478101 0.543748 ] [ 0.232056 0.470456 0.654418 ] [ 0.674765 0.897703 0.073074 ] [ 0.042615 0.517979 0.957197 ] [ 0.655582 0.588847 0.618591 ] [ 0.02061 0.991032 0.224119 ] [ 0.344418 0.088847 0.381409 ] [ 0.300437 0.975897 0.673076 ] [ 0.698296 0.077455 0.915858 ] [ 0.069669 0.662111 0.331551 ] [ 0.857355 0.768239 0.563159 ] [ 0.722713 0.94387 0.665759 ] [ 0.294955 0.9262 0.577506 ] [ 0.504745 0.568959 0.539816 ] [ 0.705045 0.4262 0.422494 ] [ 0.726148 0.5527 0.166173 ] [ 0.080532 0.978751 0.133868 ] [ 0.919468 0.478751 0.866132 ] [ 0.930331 0.162111 0.668449 ] [ 0.482616 0.429045 0.961641 ] [ 0.857101 0.727863 0.062338 ] [ 0.091229 0.517842 0.631979 ] [ 0.316038 0.244923 0.729214 ] [ 0.069426 0.83758 0.8294 ] [ 0.930574 0.33758 0.1706 ] [ 0.908771 0.017842 0.368021 ] [ 0.683962 0.744923 0.270786 ] [ 0.50705 0.355599 0.593493 ] [ 0.301704 0.577455 0.084142 ] [ 0.277287 0.44387 0.334241 ] [ 0.495255 0.068959 0.460184 ] [ 0.49295 0.855599 0.406507 ] [ 0.315816 0.250656 0.230135 ] [ 0.508497 0.141103 0.093656 ] [ 0.273852 0.0527 0.833827 ] [ 0.517384 0.929045 0.038359 ] [ 0.142645 0.268239 0.436841 ] [ 0.684184 0.750656 0.769865 ] [ 0.491503 0.641103 0.906344 ] [ 0.142899 0.227863 0.937662 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "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" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.14122303101 "source-unit" "angstrom" } "b" { "source-value" 11.31061224 "source-unit" "angstrom" } "c" { "source-value" 8.8213348409 "source-unit" "angstrom" } "beta" { "source-value" 110.122454179 "source-unit" "degree" } }