{ "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" [ [ 0.755402 0.622025 0.548029 ] [ 0.755402 0.877975 0.048029 ] [ 0.244598 0.377975 0.451971 ] [ 0.244598 0.122025 0.951971 ] [ 0.063813 0.692937 0.793616 ] [ 0.063813 0.807063 0.293616 ] [ 0.936187 0.307063 0.206384 ] [ 0.936187 0.192937 0.706384 ] [ 0.328594 0.594587 0.050714 ] [ 0.328594 0.905413 0.550714 ] [ 0.671406 0.405413 0.949286 ] [ 0.671406 0.094587 0.449286 ] [ 0.238662 0.630076 0.867589 ] [ 0.238662 0.869924 0.367589 ] [ 0.761338 0.369924 0.132411 ] [ 0.761338 0.130076 0.632411 ] [ 0.137612 0.646298 0.961674 ] [ 0.137612 0.853702 0.461674 ] [ 0.862388 0.353702 0.038326 ] [ 0.862388 0.146298 0.538326 ] [ 0.334822 0.596766 0.959239 ] [ 0.334822 0.903234 0.459239 ] [ 0.665178 0.403234 0.040761 ] [ 0.665178 0.096766 0.540761 ] [ 0.138099 0.661596 0.865757 ] [ 0.138099 0.838404 0.365757 ] [ 0.861901 0.338404 0.134243 ] [ 0.861901 0.161596 0.634243 ] [ 0.231523 0.612666 0.055127 ] [ 0.231523 0.887334 0.555127 ] [ 0.768477 0.387334 0.944873 ] [ 0.768477 0.112666 0.444873 ] [ 0.888867 0.803695 0.666428 ] [ 0.888867 0.696305 0.166428 ] [ 0.111133 0.196305 0.333572 ] [ 0.111133 0.303695 0.833572 ] [ 0.635316 0.438935 0.432914 ] [ 0.635316 0.061065 0.932914 ] [ 0.364684 0.561065 0.567086 ] [ 0.364684 0.938935 0.067086 ] [ 0.737034 0.735154 0.388702 ] [ 0.737034 0.764846 0.888702 ] [ 0.262966 0.264846 0.611298 ] [ 0.262966 0.235154 0.111298 ] [ 0.926661 0.506584 0.573463 ] [ 0.926661 0.993416 0.073463 ] [ 0.073339 0.493416 0.426537 ] [ 0.073339 0.006584 0.926537 ] [ 0.777871 0.508365 0.708275 ] [ 0.777871 0.991635 0.208275 ] [ 0.222129 0.491635 0.291725 ] [ 0.222129 0.008365 0.791725 ] [ 0.59352 0.745449 0.528279 ] [ 0.59352 0.754551 0.028279 ] [ 0.40648 0.254551 0.471721 ] [ 0.40648 0.245449 0.971721 ] [ 0.235776 0.63334 0.747358 ] [ 0.235776 0.86666 0.247358 ] [ 0.764224 0.36666 0.252642 ] [ 0.764224 0.13334 0.752642 ] [ 0.453101 0.567326 0.171192 ] [ 0.453101 0.932674 0.671192 ] [ 0.546899 0.432674 0.828808 ] [ 0.546899 0.067326 0.328808 ] [ 0.01121 0.671712 0.957219 ] [ 0.01121 0.828288 0.457219 ] [ 0.98879 0.328288 0.042781 ] [ 0.98879 0.171712 0.542781 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.39952145 "source-unit" "angstrom" } "b" { "source-value" 9.91312455 "source-unit" "angstrom" } "c" { "source-value" 14.13649087 "source-unit" "angstrom" } "beta" { "source-value" 121.04970094 "source-unit" "degree" } }