{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.24768 0.045448 0.657559 ] [ 0.75232 0.045448 0.842441 ] [ 0.75232 0.954552 0.342441 ] [ 0.24768 0.954552 0.157559 ] [ 0 0.188421 0.75 ] [ 0 0.811579 0.25 ] [ 0.74768 0.545448 0.657559 ] [ 0.25232 0.545448 0.842441 ] [ 0.25232 0.454552 0.342441 ] [ 0.74768 0.454552 0.157559 ] [ 0.5 0.688421 0.75 ] [ 0.5 0.311579 0.25 ] [ 0.155596 0.042121 0.894697 ] [ 0.155596 0.957879 0.394697 ] [ 0.844404 0.957879 0.105303 ] [ 0.844404 0.042121 0.605303 ] [ 0.655596 0.542121 0.894697 ] [ 0.655596 0.457879 0.394697 ] [ 0.344404 0.457879 0.105303 ] [ 0.344404 0.542121 0.605303 ] [ 0.066189 0.597348 0.688607 ] [ 0.091395 0.673882 0.095774 ] [ 0.908605 0.673882 0.404226 ] [ 0.908605 0.326118 0.904226 ] [ 0.091395 0.326118 0.595774 ] [ 0.066189 0.402652 0.188607 ] [ 0.933811 0.402652 0.311393 ] [ 0.933811 0.597348 0.811393 ] [ 0.566189 0.097348 0.688607 ] [ 0.591395 0.173882 0.095774 ] [ 0.408605 0.173882 0.404226 ] [ 0.408605 0.826118 0.904226 ] [ 0.591395 0.826118 0.595774 ] [ 0.566189 0.902652 0.188607 ] [ 0.433811 0.902652 0.311393 ] [ 0.433811 0.097348 0.811393 ] [ 0.176798 0.364128 0.891568 ] [ 0.176798 0.635872 0.391568 ] [ 0.823202 0.635872 0.108432 ] [ 0.823202 0.364128 0.608432 ] [ 0.832512 0.081212 0.956206 ] [ 0.046136 0.584588 0.145672 ] [ 0.167488 0.918788 0.043794 ] [ 0.832512 0.918788 0.456206 ] [ 0.781643 0.118852 0.199071 ] [ 0.218357 0.118852 0.300929 ] [ 0.218357 0.881148 0.800929 ] [ 0.781643 0.881148 0.699071 ] [ 0.167488 0.081212 0.543794 ] [ 0.953864 0.584588 0.354328 ] [ 0.953864 0.415412 0.854328 ] [ 0.046136 0.415412 0.645672 ] [ 0.066937 0.980625 0.83219 ] [ 0.066937 0.019375 0.33219 ] [ 0.933063 0.019375 0.16781 ] [ 0.933063 0.980625 0.66781 ] [ 0.676798 0.864128 0.891568 ] [ 0.676798 0.135872 0.391568 ] [ 0.323202 0.135872 0.108432 ] [ 0.323202 0.864128 0.608432 ] [ 0.332512 0.581212 0.956206 ] [ 0.546136 0.084588 0.145672 ] [ 0.667488 0.418788 0.043794 ] [ 0.332512 0.418788 0.456206 ] [ 0.281643 0.618852 0.199071 ] [ 0.718357 0.618852 0.300929 ] [ 0.718357 0.381148 0.800929 ] [ 0.281643 0.381148 0.699071 ] [ 0.667488 0.581212 0.543794 ] [ 0.453864 0.084588 0.354328 ] [ 0.453864 0.915412 0.854328 ] [ 0.546136 0.915412 0.645672 ] [ 0.566937 0.480625 0.83219 ] [ 0.566937 0.519375 0.33219 ] [ 0.433063 0.519375 0.16781 ] [ 0.433063 0.480625 0.66781 ] ] } "species" { "source-value" [ "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 16.1718261487 "source-unit" "angstrom" } "b" { "source-value" 4.62384189 "source-unit" "angstrom" } "c" { "source-value" 9.64632004214 "source-unit" "angstrom" } "beta" { "source-value" 94.8247056232 "source-unit" "degree" } }