{ "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" [ [ 0.352737 0.603114 0.521651 ] [ 0.147263 0.103114 0.978349 ] [ 0.647263 0.396886 0.478349 ] [ 0.852737 0.896886 0.021651 ] [ 0.364931 0.896281 0.520715 ] [ 0.135069 0.396281 0.979285 ] [ 0.635069 0.103719 0.479285 ] [ 0.864931 0.603719 0.020715 ] [ 0.398818 0.766522 0.103974 ] [ 0.101182 0.266522 0.396026 ] [ 0.601182 0.233478 0.896026 ] [ 0.898818 0.733478 0.603974 ] [ 0.043293 0.554729 0.630523 ] [ 0.456707 0.054729 0.869477 ] [ 0.956707 0.445271 0.369477 ] [ 0.543293 0.945271 0.130523 ] [ 0.647856 0.887978 0.647882 ] [ 0.852144 0.387978 0.852118 ] [ 0.352144 0.112022 0.352118 ] [ 0.147856 0.612022 0.147882 ] [ 0.587816 0.00108 0.719112 ] [ 0.912184 0.50108 0.780888 ] [ 0.412184 0.99892 0.280888 ] [ 0.087816 0.49892 0.219112 ] [ 0.705859 0.747569 0.813007 ] [ 0.794141 0.247569 0.686993 ] [ 0.294141 0.252431 0.186993 ] [ 0.205859 0.752431 0.313007 ] [ 0.59162 0.747549 0.912347 ] [ 0.90838 0.247549 0.587653 ] [ 0.40838 0.252451 0.087653 ] [ 0.09162 0.752451 0.412347 ] [ 0.936976 0.971968 0.781822 ] [ 0.563024 0.471968 0.718178 ] [ 0.063024 0.028032 0.218178 ] [ 0.436976 0.528032 0.281822 ] [ 0.864615 0.09173 0.832064 ] [ 0.635385 0.59173 0.667936 ] [ 0.135385 0.90827 0.167936 ] [ 0.364615 0.40827 0.332064 ] [ 0.607964 0.74186 0.499591 ] [ 0.892036 0.24186 0.000409 ] [ 0.392036 0.25814 0.500409 ] [ 0.107964 0.75814 0.999591 ] [ 0.533978 0.723021 0.358495 ] [ 0.966022 0.223021 0.141505 ] [ 0.466022 0.276979 0.641505 ] [ 0.033978 0.776979 0.858495 ] [ 0.853062 0.91174 0.404656 ] [ 0.646938 0.41174 0.095344 ] [ 0.146938 0.08826 0.595344 ] [ 0.353062 0.58826 0.904656 ] [ 0.893396 0.049232 0.371141 ] [ 0.606604 0.549232 0.128859 ] [ 0.106604 0.950768 0.628859 ] [ 0.393396 0.450768 0.871141 ] [ 0.765944 0.508408 0.275171 ] [ 0.734056 0.008408 0.224829 ] [ 0.234056 0.491592 0.724829 ] [ 0.265944 0.991592 0.775171 ] [ 0.835314 0.597377 0.384571 ] [ 0.664686 0.097377 0.115429 ] [ 0.164686 0.402623 0.615429 ] [ 0.335314 0.902623 0.884571 ] [ 0.701598 0.730696 0.187769 ] [ 0.798402 0.230696 0.312231 ] [ 0.298402 0.269304 0.812231 ] [ 0.201598 0.769304 0.687769 ] [ 0.843227 0.756315 0.271465 ] [ 0.656773 0.256315 0.228535 ] [ 0.156773 0.243685 0.728535 ] [ 0.343227 0.743685 0.771465 ] [ 0.303204 0.750759 0.683182 ] [ 0.196796 0.250759 0.816818 ] [ 0.696796 0.249241 0.316818 ] [ 0.803204 0.749241 0.183182 ] [ 0.306812 0.987601 0.865279 ] [ 0.193188 0.487601 0.634721 ] [ 0.693188 0.012399 0.134721 ] [ 0.806812 0.512399 0.365279 ] [ 0.313484 0.507305 0.880472 ] [ 0.186516 0.007305 0.619528 ] [ 0.686516 0.492695 0.119528 ] [ 0.813484 0.992695 0.380472 ] [ 0.017727 0.825218 0.690769 ] [ 0.482273 0.325218 0.809231 ] [ 0.982273 0.174782 0.309231 ] [ 0.517727 0.674782 0.190769 ] [ 0.904974 0.752679 0.44467 ] [ 0.595026 0.252679 0.05533 ] [ 0.095026 0.247321 0.55533 ] [ 0.404974 0.747321 0.94467 ] [ 0.730117 0.743969 0.646556 ] [ 0.769883 0.243969 0.853444 ] [ 0.269883 0.256031 0.353444 ] [ 0.230117 0.756031 0.146556 ] [ 0.941063 0.579536 0.639939 ] [ 0.558937 0.079536 0.860061 ] [ 0.058937 0.420464 0.360061 ] [ 0.441063 0.920464 0.139939 ] [ 0.58896 0.962201 0.635707 ] [ 0.91104 0.462201 0.864293 ] [ 0.41104 0.037799 0.364293 ] [ 0.08896 0.537799 0.135707 ] [ 0.694836 0.747646 0.904451 ] [ 0.805164 0.247646 0.595549 ] [ 0.305164 0.252354 0.095549 ] [ 0.194836 0.752354 0.404451 ] [ 0.929532 0.023747 0.855727 ] [ 0.570468 0.523747 0.644273 ] [ 0.070468 0.976253 0.144273 ] [ 0.429532 0.476253 0.355727 ] [ 0.517339 0.745557 0.445474 ] [ 0.982661 0.245557 0.054526 ] [ 0.482661 0.254443 0.554526 ] [ 0.017339 0.754443 0.945474 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "As" "As" "As" "As" "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" "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" "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" 9.49085902605 "source-unit" "angstrom" } "b" { "source-value" 11.02677808 "source-unit" "angstrom" } "c" { "source-value" 10.6624158352 "source-unit" "angstrom" } "beta" { "source-value" 95.712824277 "source-unit" "degree" } }