{ "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 0 0 ] [ 0.5 0.5 0.5 ] [ 0.495723 0.909577 0.888403 ] [ 0.004277 0.409577 0.611597 ] [ 0.504277 0.090423 0.111597 ] [ 0.995723 0.590423 0.388403 ] [ 0.414387 0.818979 0.773636 ] [ 0.085613 0.318979 0.726364 ] [ 0.585613 0.181021 0.226364 ] [ 0.914387 0.681021 0.273636 ] [ 0.671116 0.903535 0.155546 ] [ 0.828884 0.403535 0.344454 ] [ 0.328884 0.096465 0.844454 ] [ 0.171116 0.596465 0.655546 ] [ 0.274547 0.984333 0.354091 ] [ 0.225453 0.484333 0.145909 ] [ 0.725453 0.015667 0.645909 ] [ 0.774547 0.515667 0.854091 ] [ 0.261895 0.95042 0.570391 ] [ 0.238105 0.45042 0.929609 ] [ 0.738105 0.04958 0.429609 ] [ 0.761895 0.54958 0.070391 ] [ 0.984269 0.880227 0.633591 ] [ 0.515731 0.380227 0.866409 ] [ 0.015731 0.119773 0.366409 ] [ 0.484269 0.619773 0.133591 ] [ 0.767048 0.861582 0.480447 ] [ 0.732952 0.361582 0.019553 ] [ 0.232952 0.138418 0.519553 ] [ 0.267048 0.638418 0.980447 ] [ 0.086865 0.841886 0.994666 ] [ 0.413135 0.341886 0.505334 ] [ 0.913135 0.158114 0.005334 ] [ 0.586865 0.658114 0.494666 ] [ 0.897208 0.789071 0.09677 ] [ 0.602792 0.289071 0.40323 ] [ 0.102792 0.210929 0.90323 ] [ 0.397208 0.710929 0.59677 ] [ 0.792393 0.703209 0.949818 ] [ 0.707607 0.203209 0.550182 ] [ 0.207607 0.296791 0.050182 ] [ 0.292393 0.796791 0.449818 ] [ 0.93848 0.680154 0.756042 ] [ 0.56152 0.180154 0.743958 ] [ 0.06152 0.319846 0.243958 ] [ 0.43848 0.819846 0.256042 ] [ 0.018389 0.920173 0.387313 ] [ 0.481611 0.420173 0.112687 ] [ 0.981611 0.079827 0.612687 ] [ 0.518389 0.579827 0.887313 ] [ 0.059616 0.759714 0.86733 ] [ 0.440384 0.259714 0.63267 ] [ 0.940384 0.240286 0.13267 ] [ 0.559616 0.740286 0.36733 ] [ 0.210308 0.951751 0.438823 ] [ 0.289692 0.451751 0.061177 ] [ 0.789692 0.048249 0.561177 ] [ 0.710308 0.548249 0.938823 ] [ 0.931265 0.878554 0.502706 ] [ 0.568735 0.378554 0.997294 ] [ 0.068735 0.121446 0.497294 ] [ 0.431265 0.621446 0.002706 ] [ 0.024394 0.798643 0.004935 ] [ 0.475606 0.298643 0.495065 ] [ 0.975606 0.201357 0.995065 ] [ 0.524394 0.701357 0.504935 ] [ 0.932627 0.707358 0.866964 ] [ 0.567373 0.207358 0.633036 ] [ 0.067373 0.292642 0.133036 ] [ 0.432627 0.792642 0.366964 ] [ 0.683384 0.956269 0.844581 ] [ 0.816616 0.456269 0.655419 ] [ 0.316616 0.043731 0.155419 ] [ 0.183384 0.543731 0.344581 ] [ 0.239655 0.927516 0.853352 ] [ 0.260345 0.427516 0.646648 ] [ 0.760345 0.072484 0.146648 ] [ 0.739655 0.572484 0.353352 ] [ 0.550849 0.849374 0.778002 ] [ 0.949151 0.349374 0.721998 ] [ 0.449151 0.150626 0.221998 ] [ 0.050849 0.650626 0.278002 ] [ 0.516342 0.891302 0.097448 ] [ 0.983658 0.391302 0.402552 ] [ 0.483658 0.108698 0.902552 ] [ 0.016342 0.608698 0.597448 ] [ 0.926544 0.927513 0.230724 ] [ 0.573456 0.427513 0.269276 ] [ 0.073456 0.072487 0.769276 ] [ 0.426544 0.572487 0.730724 ] [ 0.211148 0.769907 0.746379 ] [ 0.288852 0.269907 0.753621 ] [ 0.788852 0.230093 0.253621 ] [ 0.711148 0.730093 0.246379 ] ] } "species" { "source-value" [ "Ca" "Ca" "P" "P" "P" "P" "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" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 5.67911662677 "source-unit" "angstrom" } "b" { "source-value" 21.95284701 "source-unit" "angstrom" } "c" { "source-value" 7.44867227018 "source-unit" "angstrom" } "beta" { "source-value" 90.6718863964 "source-unit" "degree" } }