{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnab" } "basis-atom-coordinates" { "source-value" [ [ 0.86987 0.436321 0.256245 ] [ 0.36987 0.063679 0.243755 ] [ 0.63013 0.436321 0.743755 ] [ 0.13013 0.063679 0.756245 ] [ 0.13013 0.563679 0.743755 ] [ 0.63013 0.936321 0.756245 ] [ 0.36987 0.563679 0.256245 ] [ 0.86987 0.936321 0.243755 ] [ 0.173741 0.821271 0.252118 ] [ 0.673741 0.678729 0.247882 ] [ 0.326259 0.821271 0.747882 ] [ 0.826259 0.678729 0.752118 ] [ 0.826259 0.178729 0.747882 ] [ 0.326259 0.321271 0.752118 ] [ 0.673741 0.178729 0.252118 ] [ 0.173741 0.321271 0.247882 ] [ 0.855337 0.714586 0.422528 ] [ 0.355337 0.785414 0.077472 ] [ 0.644663 0.714586 0.577472 ] [ 0.144663 0.785414 0.922528 ] [ 0.144663 0.285414 0.577472 ] [ 0.644663 0.214586 0.922528 ] [ 0.355337 0.285414 0.422528 ] [ 0.855337 0.214586 0.077472 ] [ 0.122366 0.567944 0.417501 ] [ 0.622366 0.932056 0.082499 ] [ 0.377634 0.567944 0.582499 ] [ 0.877634 0.932056 0.917501 ] [ 0.877634 0.432056 0.582499 ] [ 0.377634 0.067944 0.917501 ] [ 0.622366 0.432056 0.417501 ] [ 0.122366 0.067944 0.082499 ] [ 0.143652 0.499674 0.081823 ] [ 0.643652 0.000326 0.418177 ] [ 0.356348 0.499674 0.918177 ] [ 0.856348 0.000326 0.581823 ] [ 0.856348 0.500326 0.918177 ] [ 0.356348 0.999674 0.581823 ] [ 0.643652 0.500326 0.081823 ] [ 0.143652 0.999674 0.418177 ] [ 0.927252 0.719338 0.089165 ] [ 0.427252 0.780662 0.410835 ] [ 0.572748 0.719338 0.910835 ] [ 0.072748 0.780662 0.589165 ] [ 0.072748 0.280662 0.910835 ] [ 0.572748 0.219338 0.589165 ] [ 0.427252 0.280662 0.089165 ] [ 0.927252 0.219338 0.410835 ] [ 0.889409 0.686001 0.343879 ] [ 0.389409 0.813999 0.156121 ] [ 0.610591 0.686001 0.656121 ] [ 0.110591 0.813999 0.843879 ] [ 0.110591 0.313999 0.656121 ] [ 0.610591 0.186001 0.843879 ] [ 0.389409 0.313999 0.343879 ] [ 0.889409 0.186001 0.156121 ] [ 0.090245 0.601292 0.338893 ] [ 0.590245 0.898708 0.161107 ] [ 0.409755 0.601292 0.661107 ] [ 0.909755 0.898708 0.838893 ] [ 0.909755 0.398708 0.661107 ] [ 0.409755 0.101292 0.838893 ] [ 0.590245 0.398708 0.338893 ] [ 0.090245 0.101292 0.161107 ] [ 0.104258 0.525328 0.159907 ] [ 0.604258 0.974672 0.340093 ] [ 0.395742 0.525328 0.840093 ] [ 0.895742 0.974672 0.659907 ] [ 0.895742 0.474672 0.840093 ] [ 0.395742 0.025328 0.659907 ] [ 0.604258 0.474672 0.159907 ] [ 0.104258 0.025328 0.340093 ] [ 0.969135 0.689123 0.166377 ] [ 0.469135 0.810877 0.333623 ] [ 0.530865 0.689123 0.833623 ] [ 0.030865 0.810877 0.666377 ] [ 0.030865 0.310877 0.833623 ] [ 0.530865 0.189123 0.666377 ] [ 0.469135 0.310877 0.166377 ] [ 0.969135 0.189123 0.333623 ] [ 0.011256 0.689401 0.342651 ] [ 0.511256 0.810599 0.157349 ] [ 0.488744 0.689401 0.657349 ] [ 0.988744 0.810599 0.842651 ] [ 0.988744 0.310599 0.657349 ] [ 0.488744 0.189401 0.842651 ] [ 0.511256 0.310599 0.342651 ] [ 0.011256 0.189401 0.157349 ] [ 0.078132 0.638237 0.160415 ] [ 0.578132 0.861763 0.339585 ] [ 0.421868 0.638237 0.839585 ] [ 0.921868 0.861763 0.660415 ] [ 0.921868 0.361763 0.839585 ] [ 0.421868 0.138237 0.660415 ] [ 0.578132 0.361763 0.160415 ] [ 0.078132 0.138237 0.339585 ] [ 0.84115 0.592699 0.331761 ] [ 0.34115 0.907301 0.168239 ] [ 0.65885 0.592699 0.668239 ] [ 0.15885 0.907301 0.831761 ] [ 0.15885 0.407301 0.668239 ] [ 0.65885 0.092699 0.831761 ] [ 0.34115 0.407301 0.331761 ] [ 0.84115 0.092699 0.168239 ] [ 0.849344 0.768962 0.311697 ] [ 0.349344 0.731038 0.188303 ] [ 0.650656 0.768962 0.688303 ] [ 0.150656 0.731038 0.811697 ] [ 0.150656 0.231038 0.688303 ] [ 0.650656 0.268962 0.811697 ] [ 0.349344 0.231038 0.311697 ] [ 0.849344 0.268962 0.188303 ] [ 0.185425 0.641484 0.31582 ] [ 0.685425 0.858516 0.18418 ] [ 0.314575 0.641484 0.68418 ] [ 0.814575 0.858516 0.81582 ] [ 0.814575 0.358516 0.68418 ] [ 0.314575 0.141484 0.81582 ] [ 0.685425 0.358516 0.31582 ] [ 0.185425 0.141484 0.18418 ] [ 0.052172 0.511755 0.313102 ] [ 0.552172 0.988245 0.186898 ] [ 0.447828 0.511755 0.686898 ] [ 0.947828 0.988245 0.813102 ] [ 0.947828 0.488245 0.686898 ] [ 0.447828 0.011755 0.813102 ] [ 0.552172 0.488245 0.313102 ] [ 0.052172 0.011755 0.186898 ] [ 0.198566 0.509633 0.192638 ] [ 0.698566 0.990367 0.307362 ] [ 0.301434 0.509633 0.807362 ] [ 0.801434 0.990367 0.692638 ] [ 0.801434 0.490367 0.807362 ] [ 0.301434 0.009633 0.692638 ] [ 0.698566 0.490367 0.192638 ] [ 0.198566 0.009633 0.307362 ] [ 0.020612 0.458295 0.171631 ] [ 0.520612 0.041705 0.328369 ] [ 0.479388 0.458295 0.828369 ] [ 0.979388 0.041705 0.671631 ] [ 0.979388 0.541705 0.828369 ] [ 0.479388 0.958295 0.671631 ] [ 0.520612 0.541705 0.171631 ] [ 0.020612 0.958295 0.328369 ] [ 0.88667 0.630586 0.19059 ] [ 0.38667 0.869414 0.30941 ] [ 0.61333 0.630586 0.80941 ] [ 0.11333 0.869414 0.69059 ] [ 0.11333 0.369414 0.80941 ] [ 0.61333 0.130586 0.69059 ] [ 0.38667 0.369414 0.19059 ] [ 0.88667 0.130586 0.30941 ] [ 0.987417 0.784472 0.192159 ] [ 0.487417 0.715528 0.307841 ] [ 0.512583 0.784472 0.807841 ] [ 0.012583 0.715528 0.692159 ] [ 0.012583 0.215528 0.807841 ] [ 0.512583 0.284472 0.692159 ] [ 0.487417 0.215528 0.192159 ] [ 0.987417 0.284472 0.307841 ] [ 0.884635 0.641623 0.458538 ] [ 0.384635 0.858377 0.041462 ] [ 0.615365 0.641623 0.541462 ] [ 0.115365 0.858377 0.958538 ] [ 0.115365 0.358377 0.541462 ] [ 0.615365 0.141623 0.958538 ] [ 0.384635 0.358377 0.458538 ] [ 0.884635 0.141623 0.041462 ] [ 0.752161 0.724705 0.425854 ] [ 0.252161 0.775295 0.074146 ] [ 0.747839 0.724705 0.574146 ] [ 0.247839 0.775295 0.925854 ] [ 0.247839 0.275295 0.574146 ] [ 0.747839 0.224705 0.925854 ] [ 0.252161 0.275295 0.425854 ] [ 0.752161 0.224705 0.074146 ] [ 0.900631 0.797973 0.43983 ] [ 0.400631 0.702027 0.06017 ] [ 0.599369 0.797973 0.56017 ] [ 0.099369 0.702027 0.93983 ] [ 0.099369 0.202027 0.56017 ] [ 0.599369 0.297973 0.93983 ] [ 0.400631 0.202027 0.43983 ] [ 0.900631 0.297973 0.06017 ] [ 0.209675 0.514956 0.41796 ] [ 0.709675 0.985044 0.08204 ] [ 0.290325 0.514956 0.58204 ] [ 0.790325 0.985044 0.91796 ] [ 0.790325 0.485044 0.58204 ] [ 0.290325 0.014956 0.91796 ] [ 0.709675 0.485044 0.41796 ] [ 0.209675 0.014956 0.08204 ] [ 0.045921 0.514177 0.440841 ] [ 0.545921 0.985823 0.059159 ] [ 0.454079 0.514177 0.559159 ] [ 0.954079 0.985823 0.940841 ] [ 0.954079 0.485823 0.559159 ] [ 0.454079 0.014177 0.940841 ] [ 0.545921 0.485823 0.440841 ] [ 0.045921 0.014177 0.059159 ] [ 0.136218 0.6488 0.450306 ] [ 0.636218 0.8512 0.049694 ] [ 0.363782 0.6488 0.549694 ] [ 0.863782 0.8512 0.950306 ] [ 0.863782 0.3512 0.549694 ] [ 0.363782 0.1488 0.950306 ] [ 0.636218 0.3512 0.450306 ] [ 0.136218 0.1488 0.049694 ] [ 0.168912 0.404206 0.07828 ] [ 0.668912 0.095794 0.42172 ] [ 0.331088 0.404206 0.92172 ] [ 0.831088 0.095794 0.57828 ] [ 0.831088 0.595794 0.92172 ] [ 0.331088 0.904206 0.57828 ] [ 0.668912 0.595794 0.07828 ] [ 0.168912 0.904206 0.42172 ] [ 0.225672 0.553955 0.066629 ] [ 0.725672 0.946045 0.433371 ] [ 0.274328 0.553955 0.933371 ] [ 0.774328 0.946045 0.566629 ] [ 0.774328 0.446045 0.933371 ] [ 0.274328 0.053955 0.566629 ] [ 0.725672 0.446045 0.066629 ] [ 0.225672 0.053955 0.433371 ] [ 0.066045 0.517992 0.044351 ] [ 0.566045 0.982008 0.455649 ] [ 0.433955 0.517992 0.955649 ] [ 0.933955 0.982008 0.544351 ] [ 0.933955 0.482008 0.955649 ] [ 0.433955 0.017992 0.544351 ] [ 0.566045 0.482008 0.044351 ] [ 0.066045 0.017992 0.455649 ] [ 0.902389 0.637969 0.059285 ] [ 0.402389 0.862031 0.440715 ] [ 0.597611 0.637969 0.940715 ] [ 0.097611 0.862031 0.559285 ] [ 0.097611 0.362031 0.940715 ] [ 0.597611 0.137969 0.559285 ] [ 0.402389 0.362031 0.059285 ] [ 0.902389 0.137969 0.440715 ] [ 0.843485 0.777382 0.092335 ] [ 0.343485 0.722618 0.407665 ] [ 0.656515 0.777382 0.907665 ] [ 0.156515 0.722618 0.592335 ] [ 0.156515 0.222618 0.907665 ] [ 0.656515 0.277382 0.592335 ] [ 0.343485 0.222618 0.092335 ] [ 0.843485 0.277382 0.407665 ] [ 0.002711 0.76695 0.060501 ] [ 0.502711 0.73305 0.439499 ] [ 0.497289 0.76695 0.939499 ] [ 0.997289 0.73305 0.560501 ] [ 0.997289 0.23305 0.939499 ] [ 0.497289 0.26695 0.560501 ] [ 0.502711 0.23305 0.060501 ] [ 0.002711 0.26695 0.439499 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "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" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" "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" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.01701934 "source-unit" "angstrom" } "b" { "source-value" 13.7332792 "source-unit" "angstrom" } "c" { "source-value" 22.72611418 "source-unit" "angstrom" } }