{ "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" [ [ 0.637245 0.87906 0.711946 ] [ 0.862755 0.37906 0.788054 ] [ 0.362755 0.12094 0.288054 ] [ 0.137245 0.62094 0.211946 ] [ 0.468769 0.810819 0.829557 ] [ 0.031231 0.310819 0.670443 ] [ 0.531231 0.189181 0.170443 ] [ 0.968769 0.689181 0.329557 ] [ 0.854758 0.570562 0.210944 ] [ 0.645242 0.070562 0.289056 ] [ 0.145242 0.429438 0.789056 ] [ 0.354758 0.929438 0.710944 ] [ 0.227724 0.621866 0.400926 ] [ 0.272276 0.121866 0.099074 ] [ 0.772276 0.378134 0.599074 ] [ 0.727724 0.878134 0.900926 ] [ 0.79525 0.611477 0.33576 ] [ 0.70475 0.111477 0.16424 ] [ 0.20475 0.388523 0.66424 ] [ 0.29525 0.888523 0.83576 ] [ 0.043129 0.645838 0.462063 ] [ 0.456871 0.145838 0.037937 ] [ 0.956871 0.354162 0.537937 ] [ 0.543129 0.854162 0.962063 ] [ 0.698887 0.581148 0.120716 ] [ 0.801113 0.081148 0.379284 ] [ 0.301113 0.418852 0.879284 ] [ 0.198887 0.918852 0.620716 ] [ 0.380036 0.67473 0.467211 ] [ 0.119964 0.17473 0.032789 ] [ 0.619964 0.32527 0.532789 ] [ 0.880036 0.82527 0.967211 ] [ 0.906458 0.792764 0.33961 ] [ 0.593542 0.292764 0.16039 ] [ 0.093542 0.207236 0.66039 ] [ 0.406458 0.707236 0.83961 ] [ 0.227963 0.663468 0.115486 ] [ 0.272037 0.163468 0.384514 ] [ 0.772037 0.336532 0.884514 ] [ 0.727963 0.836532 0.615486 ] [ 0.882492 0.05515 0.815353 ] [ 0.617508 0.55515 0.684647 ] [ 0.117508 0.94485 0.184647 ] [ 0.382492 0.44485 0.315353 ] [ 0.546011 0.101425 0.64403 ] [ 0.953989 0.601425 0.85597 ] [ 0.453989 0.898575 0.35597 ] [ 0.046011 0.398575 0.14403 ] [ 0.729174 0.002527 0.823687 ] [ 0.770826 0.502527 0.676313 ] [ 0.270826 0.997473 0.176313 ] [ 0.229174 0.497473 0.323687 ] [ 0.535538 0.029175 0.725121 ] [ 0.964462 0.529175 0.774879 ] [ 0.464462 0.970825 0.274879 ] [ 0.035538 0.470825 0.225121 ] ] } "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" "C" "C" "C" "C" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.99924557904 "source-unit" "angstrom" } "b" { "source-value" 10.83623562 "source-unit" "angstrom" } "c" { "source-value" 9.27712470172 "source-unit" "angstrom" } "beta" { "source-value" 96.1655475569 "source-unit" "degree" } }