{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.481604 0.609949 0.466119 ] [ 0.258989 0.637828 0.745022 ] [ 0.411421 0.493727 0.247423 ] [ 0.69195 0.012338 0.375975 ] [ 0.281843 0.539906 0.490557 ] [ 0.99296 0.101473 0.331287 ] [ 0.511852 0.171143 0.829255 ] [ 0.456542 0.572142 0.587991 ] [ 0.306673 0.420793 0.346778 ] [ 0.167489 0.398087 0.666335 ] [ 0.649126 0.135455 0.286315 ] [ 0.322238 0.294122 0.347923 ] [ 0.69159 0.786761 0.701789 ] [ 0.824669 0.314803 0.491552 ] [ 0.382956 0.621348 0.403808 ] [ 0.464931 0.051141 0.414077 ] [ 0.636202 0.927159 0.649871 ] [ 0.251362 0.506981 0.611485 ] [ 0.691232 0.471929 0.220982 ] [ 0.509467 0.381174 0.21704 ] [ 0.633528 0.37158 0.205239 ] [ 0.537348 0.938526 0.587696 ] [ 0.759 0.566983 0.099806 ] [ 0.555893 0.499281 0.639025 ] [ 0.936598 0.497895 0.325151 ] [ 0.384748 0.181399 0.84079 ] [ 0.5562 0.986306 0.751748 ] [ 0.815819 0.428202 0.381596 ] [ 0.441729 0.264437 0.251158 ] [ 0.369549 0.413025 0.763124 ] [ 0.080503 0.050952 0.720922 ] [ 0.405572 0.243362 0.150236 ] [ 0.698968 0.256258 0.702388 ] [ 0.678137 0.471688 0.565571 ] [ 0.751534 0.348933 0.597762 ] [ 0.604732 0.575162 0.392415 ] [ 0.026422 0.448048 0.72195 ] [ 0.610019 0.057283 0.803261 ] [ 0.241868 0.451069 0.453039 ] [ 0.850164 0.152204 0.383246 ] [ 0.41434 0.973822 0.660414 ] [ 0.181698 0.359183 0.556896 ] [ 0.521901 0.147061 0.305746 ] [ 0.253313 0.995275 0.954179 ] [ 0.326975 0.761183 0.354597 ] [ 0.462961 0.562446 0.302348 ] [ 0.270568 0.201971 0.452217 ] [ 0.326204 0.536961 0.676691 ] [ 0.314557 0.302832 0.802389 ] [ 0.757468 0.902377 0.317599 ] [ 0.325717 0.079775 0.829508 ] [ 0.315405 0.034884 0.611514 ] [ 0.201195 0.120192 0.668303 ] [ 0.657288 0.977127 0.914122 ] [ 0.572724 0.283503 0.778519 ] [ 0.195259 0.234912 0.557643 ] [ 0.342593 0.077156 0.485845 ] [ 0.562455 0.977816 0.465347 ] [ 0.368821 0.586169 0.135452 ] [ 0.502221 0.402785 0.746692 ] [ 0.779955 0.385619 0.295281 ] [ 0.796001 0.263646 0.295132 ] [ 0.736741 0.009742 0.561749 ] [ 0.703738 0.513936 0.439722 ] [ 0.812046 0.236732 0.089589 ] [ 0.836852 0.191457 0.492361 ] [ 0.778835 0.098166 0.598055 ] [ 0.223459 0.28595 0.751086 ] [ 0.765666 0.043711 0.440573 ] [ 0.430721 0.00168 0.759642 ] [ 0.717255 0.127538 0.703881 ] [ 0.724499 0.24642 0.217118 ] [ 0.587545 0.547295 0.294022 ] [ 0.234584 0.162291 0.755539 ] [ 0.603088 0.725475 0.798719 ] [ 0.017043 0.084218 0.223823 ] [ 0.199352 0.740422 0.679409 ] [ 0.975023 0.123209 0.768091 ] [ 0.727353 0.720397 0.62185 ] [ 0.41882 0.830222 0.270896 ] [ 0.769806 0.904281 0.883499 ] [ 0.880889 0.911772 0.255097 ] [ 0.917857 0.60998 0.242667 ] [ 0.313883 0.975396 0.036665 ] [ 0.503382 0.257516 0.048353 ] [ 0.039671 0.428255 0.271562 ] [ 0.754291 0.788265 0.402713 ] [ 0.235448 0.767606 0.3045 ] [ 0.411205 0.536655 0.042252 ] [ 0.273167 0.817859 0.442579 ] [ 0.701001 0.584633 0.015664 ] [ 0.094919 0.941698 0.807834 ] [ 0.883429 0.525234 0.05702 ] [ 0.946975 0.362117 0.748546 ] [ 0.071469 0.18344 0.317288 ] [ 0.133505 0.051791 0.994223 ] [ 0.752411 0.304151 0.004923 ] [ 0.676191 0.054671 0.967147 ] [ 0.240318 0.61227 0.161328 ] [ 0.41723 0.697557 0.096281 ] [ 0.171841 0.589894 0.849444 ] [ 0.839548 0.115646 0.084965 ] [ 0.010882 0.474864 0.823586 ] [ 0.026434 0.988988 0.406872 ] [ 0.24463 0.879983 0.949427 ] [ 0.752334 0.682324 0.113158 ] [ 0.965343 0.523664 0.411349 ] [ 0.923682 0.282857 0.057609 ] [ 0.30313 0.324441 0.124728 ] [ 0.346563 0.678925 0.77201 ] [ 0.987389 0.555599 0.644089 ] [ 0.795561 0.780904 0.734977 ] [ 0.057882 0.020773 0.633911 ] [ 0.694527 0.89922 0.243817 ] [ 0.571865 0.900064 0.996295 ] [ 0.374774 0.123698 0.184351 ] ] } "species" { "source-value" [ "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" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "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" 11.2974550335 "source-unit" "angstrom" } "b" { "source-value" 11.349377318 "source-unit" "angstrom" } "c" { "source-value" 12.514153094 "source-unit" "angstrom" } "alpha" { "source-value" 69.5892427258 "source-unit" "degree" } "beta" { "source-value" 69.7239271826 "source-unit" "degree" } "gamma" { "source-value" 76.5340801664 "source-unit" "degree" } }