{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.181539 0.908498 0.184596 ] [ 0.818461 0.908498 0.315404 ] [ 0.818461 0.091502 0.815404 ] [ 0.181539 0.091502 0.684596 ] [ 0.072339 0.872939 0.033625 ] [ 0.927661 0.872939 0.466375 ] [ 0.927661 0.127061 0.966375 ] [ 0.072339 0.127061 0.533625 ] [ 0.981769 0.898836 0.127157 ] [ 0.018231 0.898836 0.372843 ] [ 0.018231 0.101164 0.872843 ] [ 0.981769 0.101164 0.627157 ] [ 0.331224 0.806046 0.296274 ] [ 0.168776 0.306046 0.203726 ] [ 0.668776 0.193954 0.703726 ] [ 0.831224 0.693954 0.796274 ] [ 0.342128 0.01023 0.285872 ] [ 0.157872 0.51023 0.214128 ] [ 0.657872 0.98977 0.714128 ] [ 0.842128 0.48977 0.785872 ] [ 0.681539 0.408498 0.184596 ] [ 0.318461 0.408498 0.315404 ] [ 0.318461 0.591502 0.815404 ] [ 0.681539 0.591502 0.684596 ] [ 0.572339 0.372939 0.033625 ] [ 0.427661 0.372939 0.466375 ] [ 0.427661 0.627061 0.966375 ] [ 0.572339 0.627061 0.533625 ] [ 0.481769 0.398836 0.127157 ] [ 0.518231 0.398836 0.372843 ] [ 0.518231 0.601164 0.872843 ] [ 0.481769 0.601164 0.627157 ] [ 0.831224 0.306046 0.296274 ] [ 0.668776 0.806046 0.203726 ] [ 0.168776 0.693954 0.703726 ] [ 0.331224 0.193954 0.796274 ] [ 0.842128 0.51023 0.285872 ] [ 0.657872 0.01023 0.214128 ] [ 0.157872 0.48977 0.714128 ] [ 0.342128 0.98977 0.785872 ] [ 0.001514 0.828351 0.914278 ] [ 0.498486 0.328351 0.585722 ] [ 0.998486 0.171649 0.085722 ] [ 0.501514 0.671649 0.414278 ] [ 0.895956 0.915938 0.196278 ] [ 0.104044 0.915938 0.303722 ] [ 0.104044 0.084062 0.803722 ] [ 0.895956 0.084062 0.696278 ] [ 0.333001 0.637987 0.316508 ] [ 0.166999 0.137987 0.183492 ] [ 0.666999 0.362013 0.683492 ] [ 0.833001 0.862013 0.816508 ] [ 0.855306 0.678214 0.2962 ] [ 0.144694 0.678214 0.2038 ] [ 0.144694 0.321786 0.7038 ] [ 0.855306 0.321786 0.7962 ] [ 0.259332 0.477694 0.451133 ] [ 0.240668 0.977694 0.048867 ] [ 0.740668 0.522306 0.548867 ] [ 0.759332 0.022306 0.951133 ] [ 0.778412 0.039264 0.5432 ] [ 0.221588 0.039264 0.9568 ] [ 0.221588 0.960736 0.4568 ] [ 0.778412 0.960736 0.0432 ] [ 0.220777 0.676912 0.430506 ] [ 0.279223 0.176912 0.069494 ] [ 0.779223 0.323088 0.569494 ] [ 0.720777 0.823088 0.930506 ] [ 0.129226 0.666518 0.482433 ] [ 0.870774 0.666518 0.017567 ] [ 0.870774 0.333482 0.517567 ] [ 0.129226 0.333482 0.982433 ] [ 0.098197 0.59811 0.384101 ] [ 0.401803 0.09811 0.115899 ] [ 0.901803 0.40189 0.615899 ] [ 0.598197 0.90189 0.884101 ] [ 0.695848 0.854335 0.530371 ] [ 0.304152 0.854335 0.969629 ] [ 0.304152 0.145665 0.469629 ] [ 0.695848 0.145665 0.030371 ] [ 0.587075 0.902605 0.43912 ] [ 0.412925 0.902605 0.06088 ] [ 0.412925 0.097395 0.56088 ] [ 0.587075 0.097395 0.93912 ] [ 0.608408 0.964689 0.538809 ] [ 0.391592 0.964689 0.961191 ] [ 0.391592 0.035311 0.461191 ] [ 0.608408 0.035311 0.038809 ] [ 0.501514 0.328351 0.914278 ] [ 0.998486 0.828351 0.585722 ] [ 0.498486 0.671649 0.085722 ] [ 0.001514 0.171649 0.414278 ] [ 0.395956 0.415938 0.196278 ] [ 0.604044 0.415938 0.303722 ] [ 0.604044 0.584062 0.803722 ] [ 0.395956 0.584062 0.696278 ] [ 0.833001 0.137987 0.316508 ] [ 0.666999 0.637987 0.183492 ] [ 0.166999 0.862013 0.683492 ] [ 0.333001 0.362013 0.816508 ] [ 0.355306 0.178214 0.2962 ] [ 0.644694 0.178214 0.2038 ] [ 0.644694 0.821786 0.7038 ] [ 0.355306 0.821786 0.7962 ] [ 0.759332 0.977694 0.451133 ] [ 0.740668 0.477694 0.048867 ] [ 0.240668 0.022306 0.548867 ] [ 0.259332 0.522306 0.951133 ] [ 0.278412 0.539264 0.5432 ] [ 0.721588 0.539264 0.9568 ] [ 0.721588 0.460736 0.4568 ] [ 0.278412 0.460736 0.0432 ] [ 0.720777 0.176912 0.430506 ] [ 0.779223 0.676912 0.069494 ] [ 0.279223 0.823088 0.569494 ] [ 0.220777 0.323088 0.930506 ] [ 0.629226 0.166518 0.482433 ] [ 0.370774 0.166518 0.017567 ] [ 0.370774 0.833482 0.517567 ] [ 0.629226 0.833482 0.982433 ] [ 0.598197 0.09811 0.384101 ] [ 0.901803 0.59811 0.115899 ] [ 0.401803 0.90189 0.615899 ] [ 0.098197 0.40189 0.884101 ] [ 0.195848 0.354335 0.530371 ] [ 0.804152 0.354335 0.969629 ] [ 0.804152 0.645665 0.469629 ] [ 0.195848 0.645665 0.030371 ] [ 0.087075 0.402605 0.43912 ] [ 0.912925 0.402605 0.06088 ] [ 0.912925 0.597395 0.56088 ] [ 0.087075 0.597395 0.93912 ] [ 0.108408 0.464689 0.538809 ] [ 0.891592 0.464689 0.961191 ] [ 0.891592 0.535311 0.461191 ] [ 0.108408 0.535311 0.038809 ] [ 0.163239 0.621505 0.442779 ] [ 0.336761 0.121505 0.057221 ] [ 0.836761 0.378495 0.557221 ] [ 0.663239 0.878495 0.942779 ] [ 0.147557 0.428462 0.499472 ] [ 0.352443 0.928462 0.000528 ] [ 0.852443 0.571538 0.500528 ] [ 0.647557 0.071538 0.999472 ] [ 0.663239 0.121505 0.442779 ] [ 0.836761 0.621505 0.057221 ] [ 0.336761 0.878495 0.557221 ] [ 0.163239 0.378495 0.942779 ] [ 0.647557 0.928462 0.499472 ] [ 0.852443 0.428462 0.000528 ] [ 0.352443 0.071538 0.500528 ] [ 0.147557 0.571538 0.999472 ] [ 0.219199 0.51615 0.485887 ] [ 0.280801 0.01615 0.014113 ] [ 0.780801 0.48385 0.514113 ] [ 0.719199 0.98385 0.985887 ] [ 0.719199 0.01615 0.485887 ] [ 0.780801 0.51615 0.014113 ] [ 0.280801 0.98385 0.514113 ] [ 0.219199 0.48385 0.985887 ] [ 0.168543 0.898456 0.096727 ] [ 0.831457 0.898456 0.403273 ] [ 0.831457 0.101544 0.903273 ] [ 0.168543 0.101544 0.596727 ] [ 0.07228 0.851021 0.956523 ] [ 0.42772 0.351021 0.543477 ] [ 0.92772 0.148979 0.043477 ] [ 0.57228 0.648979 0.456523 ] [ 0.977404 0.871762 0.048033 ] [ 0.022596 0.871762 0.451967 ] [ 0.022596 0.128238 0.951967 ] [ 0.977404 0.128238 0.548033 ] [ 0.88534 0.902371 0.137093 ] [ 0.11466 0.902371 0.362907 ] [ 0.11466 0.097629 0.862907 ] [ 0.88534 0.097629 0.637093 ] [ 0.076602 0.919587 0.192398 ] [ 0.923398 0.919587 0.307602 ] [ 0.923398 0.080413 0.807602 ] [ 0.076602 0.080413 0.692398 ] [ 0.234178 0.804269 0.230757 ] [ 0.765822 0.804269 0.269243 ] [ 0.765822 0.195731 0.769243 ] [ 0.234178 0.195731 0.730757 ] [ 0.376345 0.707962 0.339075 ] [ 0.123655 0.207962 0.160925 ] [ 0.623655 0.292038 0.660925 ] [ 0.876345 0.792038 0.839075 ] [ 0.387542 0.907443 0.323898 ] [ 0.612458 0.907443 0.176102 ] [ 0.612458 0.092557 0.676102 ] [ 0.387542 0.092557 0.823898 ] [ 0.897467 0.608139 0.318794 ] [ 0.102533 0.608139 0.181206 ] [ 0.102533 0.391861 0.681206 ] [ 0.897467 0.391861 0.818794 ] [ 0.245237 0.012243 0.219528 ] [ 0.254763 0.512243 0.280472 ] [ 0.754763 0.987757 0.780472 ] [ 0.745237 0.487757 0.719528 ] [ 0.668543 0.398456 0.096727 ] [ 0.331457 0.398456 0.403273 ] [ 0.331457 0.601544 0.903273 ] [ 0.668543 0.601544 0.596727 ] [ 0.57228 0.351021 0.956523 ] [ 0.92772 0.851021 0.543477 ] [ 0.42772 0.648979 0.043477 ] [ 0.07228 0.148979 0.456523 ] [ 0.477404 0.371762 0.048033 ] [ 0.522596 0.371762 0.451967 ] [ 0.522596 0.628238 0.951967 ] [ 0.477404 0.628238 0.548033 ] [ 0.38534 0.402371 0.137093 ] [ 0.61466 0.402371 0.362907 ] [ 0.61466 0.597629 0.862907 ] [ 0.38534 0.597629 0.637093 ] [ 0.576602 0.419587 0.192398 ] [ 0.423398 0.419587 0.307602 ] [ 0.423398 0.580413 0.807602 ] [ 0.576602 0.580413 0.692398 ] [ 0.734178 0.304269 0.230757 ] [ 0.265822 0.304269 0.269243 ] [ 0.265822 0.695731 0.769243 ] [ 0.734178 0.695731 0.730757 ] [ 0.876345 0.207962 0.339075 ] [ 0.623655 0.707962 0.160925 ] [ 0.123655 0.792038 0.660925 ] [ 0.376345 0.292038 0.839075 ] [ 0.887542 0.407443 0.323898 ] [ 0.112458 0.407443 0.176102 ] [ 0.112458 0.592557 0.676102 ] [ 0.887542 0.592557 0.823898 ] [ 0.397467 0.108139 0.318794 ] [ 0.602533 0.108139 0.181206 ] [ 0.602533 0.891861 0.681206 ] [ 0.397467 0.891861 0.818794 ] [ 0.745237 0.512243 0.219528 ] [ 0.754763 0.012243 0.280472 ] [ 0.254763 0.487757 0.780472 ] [ 0.245237 0.987757 0.719528 ] ] } "species" { "source-value" [ "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" "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" "C" "C" "C" "C" "C" "C" "C" "C" "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" "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" 13.51250703 "source-unit" "angstrom" } "b" { "source-value" 11.68529484 "source-unit" "angstrom" } "c" { "source-value" 17.36892778 "source-unit" "angstrom" } "beta" { "source-value" 112.52868719 "source-unit" "degree" } }