{ "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" [ [ 0.343041 0.647379 0.697816 ] [ 0.104482 0.777497 0.168509 ] [ 0.843041 0.852621 0.197816 ] [ 0.395518 0.277497 0.331491 ] [ 0.831556 0.7802 0.034846 ] [ 0.895518 0.222503 0.831491 ] [ 0.668444 0.2802 0.465154 ] [ 0.168444 0.2198 0.965154 ] [ 0.656959 0.352621 0.302184 ] [ 0.176511 0.698179 0.026674 ] [ 0.331556 0.7198 0.534846 ] [ 0.676511 0.801821 0.526674 ] [ 0.604482 0.722503 0.668509 ] [ 0.156959 0.147379 0.802184 ] [ 0.323489 0.198179 0.473326 ] [ 0.823489 0.301821 0.973326 ] [ 0.410368 0.202263 0.237319 ] [ 0.671564 0.232372 0.568511 ] [ 0.281673 0.729539 0.170315 ] [ 0.325761 0.771293 0.996036 ] [ 0.730489 0.43229 0.953919 ] [ 0.701704 0.207143 0.281741 ] [ 0.320979 0.29548 0.946307 ] [ 0.910368 0.297737 0.737319 ] [ 0.836788 0.393386 0.318391 ] [ 0.781673 0.770461 0.670315 ] [ 0.613612 0.389609 0.195299 ] [ 0.230489 0.06771 0.453919 ] [ 0.089632 0.702263 0.262681 ] [ 0.600597 0.4873 0.340386 ] [ 0.298296 0.792857 0.718259 ] [ 0.798296 0.707143 0.218259 ] [ 0.674239 0.228707 0.003964 ] [ 0.201704 0.292857 0.781741 ] [ 0.825761 0.728707 0.496036 ] [ 0.331995 0.406 0.282907 ] [ 0.168005 0.906 0.217093 ] [ 0.163212 0.606614 0.681609 ] [ 0.122961 0.662767 0.922045 ] [ 0.232503 0.596621 0.504156 ] [ 0.828436 0.732372 0.931489 ] [ 0.820979 0.20452 0.446307 ] [ 0.877039 0.337233 0.077955 ] [ 0.113612 0.110391 0.695299 ] [ 0.336788 0.106614 0.818391 ] [ 0.399403 0.5127 0.659614 ] [ 0.899403 0.9873 0.159614 ] [ 0.718327 0.270461 0.829685 ] [ 0.386388 0.610391 0.804701 ] [ 0.377039 0.162767 0.577955 ] [ 0.179021 0.79548 0.553693 ] [ 0.218327 0.229539 0.329685 ] [ 0.100597 0.0127 0.840386 ] [ 0.663212 0.893386 0.181609 ] [ 0.886388 0.889609 0.304701 ] [ 0.589632 0.797737 0.762681 ] [ 0.831995 0.094 0.782907 ] [ 0.732503 0.903379 0.004156 ] [ 0.679021 0.70452 0.053693 ] [ 0.174239 0.271293 0.503964 ] [ 0.328436 0.767628 0.431489 ] [ 0.767497 0.403379 0.495844 ] [ 0.269511 0.56771 0.046081 ] [ 0.171564 0.267628 0.068511 ] [ 0.668005 0.594 0.717093 ] [ 0.622961 0.837233 0.422045 ] [ 0.267497 0.096621 0.995844 ] [ 0.769511 0.93229 0.546081 ] [ 0.013305 0.360221 0.912704 ] [ 0.946436 0.140995 0.960084 ] [ 0.553564 0.640995 0.539916 ] [ 0.446436 0.359005 0.460084 ] [ 0.486695 0.860221 0.587296 ] [ 0.986695 0.639779 0.087296 ] [ 0.053564 0.859005 0.039916 ] [ 0.513305 0.139779 0.412704 ] [ 0.404292 0.588773 0.869938 ] [ 0.209287 0.98366 0.245241 ] [ 0.095708 0.088773 0.630062 ] [ 0.9181 0.346187 0.681663 ] [ 0.816698 0.703102 0.867717 ] [ 0.5819 0.846187 0.818337 ] [ 0.675419 0.510657 0.940482 ] [ 0.087858 0.314893 0.52651 ] [ 0.445542 0.080861 0.82715 ] [ 0.769672 0.621295 0.231168 ] [ 0.60977 0.29169 0.80781 ] [ 0.912142 0.685107 0.47349 ] [ 0.670459 0.976156 0.982897 ] [ 0.430092 0.430265 0.640004 ] [ 0.709287 0.51634 0.745241 ] [ 0.054458 0.580861 0.67285 ] [ 0.069908 0.930265 0.859996 ] [ 0.829541 0.476156 0.517103 ] [ 0.911051 0.154955 0.434421 ] [ 0.269672 0.878705 0.731168 ] [ 0.683302 0.203102 0.632283 ] [ 0.170459 0.523844 0.482897 ] [ 0.89023 0.79169 0.69219 ] [ 0.824581 0.010657 0.559518 ] [ 0.4181 0.153813 0.181663 ] [ 0.092774 0.641555 0.857552 ] [ 0.592774 0.858445 0.357552 ] [ 0.569908 0.569735 0.359996 ] [ 0.316698 0.796898 0.367717 ] [ 0.790713 0.01634 0.754759 ] [ 0.329541 0.023844 0.017103 ] [ 0.175419 0.989343 0.440482 ] [ 0.587858 0.185107 0.02651 ] [ 0.183302 0.296898 0.132283 ] [ 0.412142 0.814893 0.97349 ] [ 0.904292 0.911227 0.369938 ] [ 0.290713 0.48366 0.254759 ] [ 0.407226 0.141555 0.642448 ] [ 0.39023 0.70831 0.19219 ] [ 0.230328 0.378705 0.768832 ] [ 0.730328 0.121295 0.268832 ] [ 0.907226 0.358445 0.142448 ] [ 0.088949 0.845045 0.565579 ] [ 0.930092 0.069735 0.140004 ] [ 0.324581 0.489343 0.059518 ] [ 0.554458 0.919139 0.17285 ] [ 0.588949 0.654955 0.065579 ] [ 0.945542 0.419139 0.32715 ] [ 0.411051 0.345045 0.934421 ] [ 0.0819 0.653813 0.318337 ] [ 0.595708 0.411227 0.130062 ] [ 0.10977 0.20831 0.30781 ] ] } "species" { "source-value" [ "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "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" "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" 10.3167036989 "source-unit" "angstrom" } "b" { "source-value" 12.7300087 "source-unit" "angstrom" } "c" { "source-value" 17.4275047261 "source-unit" "angstrom" } "beta" { "source-value" 96.9458444443 "source-unit" "degree" } }