{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.147566 0.915291 0.123539 ] [ 0.852434 0.084709 0.876461 ] [ 0.150343 0.954227 0.632825 ] [ 0.849657 0.045773 0.367175 ] [ 0.426213 0.77713 0.130537 ] [ 0.573787 0.22287 0.869463 ] [ 0.46096 0.513006 0.617253 ] [ 0.53904 0.486994 0.382747 ] [ 0.76549 0.779229 0.41576 ] [ 0.23451 0.220771 0.58424 ] [ 0.778664 0.553467 0.277692 ] [ 0.221336 0.446533 0.722308 ] [ 0.468796 0.689987 0.853177 ] [ 0.531204 0.310013 0.146823 ] [ 0.764487 0.752885 0.836121 ] [ 0.235513 0.247115 0.163879 ] [ 0.741389 0.757527 0.620708 ] [ 0.258611 0.242473 0.379292 ] [ 0.749721 0.875867 0.037459 ] [ 0.250279 0.124133 0.962541 ] [ 0.20068 0.658243 0.675551 ] [ 0.79932 0.341757 0.324449 ] [ 0.982879 0.799861 0.328224 ] [ 0.017121 0.200139 0.671776 ] [ 0.081336 0.730709 0.909305 ] [ 0.918664 0.269291 0.090695 ] [ 0.340359 0.520912 0.985262 ] [ 0.659641 0.479088 0.014738 ] [ 0.651015 0.257771 0.55456 ] [ 0.348985 0.742229 0.44544 ] [ 0.995402 0.361559 0.475661 ] [ 0.004598 0.638441 0.524339 ] [ 0.455856 0.516602 0.114997 ] [ 0.544144 0.483398 0.885003 ] [ 0.899685 0.452131 0.620447 ] [ 0.100315 0.547869 0.379553 ] [ 0.563095 0.828794 0.394072 ] [ 0.436905 0.171206 0.605928 ] [ 0.152603 0.992569 0.370205 ] [ 0.847397 0.007431 0.629795 ] [ 0.500402 0.053482 0.346376 ] [ 0.499598 0.946518 0.653624 ] [ 0.798209 0.512238 0.680976 ] [ 0.201791 0.487762 0.319024 ] [ 0.957015 0.048208 0.185812 ] [ 0.042985 0.951792 0.814188 ] [ 0.519806 0.086163 0.229533 ] [ 0.480194 0.913837 0.770467 ] [ 0.024659 0.638763 0.166014 ] [ 0.975341 0.361237 0.833986 ] [ 0.655869 0.121863 0.576038 ] [ 0.344131 0.878137 0.423962 ] [ 0.255716 0.804723 0.900473 ] [ 0.744284 0.195277 0.099527 ] [ 0.801732 0.596625 0.885894 ] [ 0.198268 0.403375 0.114106 ] [ 0.15714 0.59323 0.142366 ] [ 0.84286 0.40677 0.857634 ] [ 0.535938 0.993396 0.747483 ] [ 0.464062 0.006604 0.252517 ] [ 0.217576 0.567286 0.390463 ] [ 0.782424 0.432714 0.609537 ] [ 0.10479 0.656119 0.126614 ] [ 0.89521 0.343881 0.873386 ] [ 0.423397 0.846915 0.474777 ] [ 0.576603 0.153085 0.525223 ] [ 0.207718 0.794908 0.962106 ] [ 0.792282 0.205092 0.037894 ] [ 0.354021 0.532041 0.074524 ] [ 0.645979 0.467959 0.925476 ] [ 0.842939 0.6532 0.838348 ] [ 0.157061 0.3468 0.161652 ] [ 0.110306 0.715232 0.602591 ] [ 0.889694 0.284768 0.397409 ] [ 0.127478 0.892863 0.32396 ] [ 0.872522 0.107137 0.67604 ] [ 0.836886 0.980307 0.162543 ] [ 0.163114 0.019693 0.837457 ] [ 0.635996 0.822378 0.350109 ] [ 0.364004 0.177622 0.649891 ] [ 0.810407 0.828697 0.754116 ] [ 0.189593 0.171303 0.245884 ] [ 0.129739 0.512902 0.642327 ] [ 0.870261 0.487098 0.357673 ] [ 0.816931 0.830249 0.558407 ] [ 0.183069 0.169751 0.441593 ] [ 0.606171 0.622499 0.553952 ] [ 0.393829 0.377501 0.446048 ] [ 0.712002 0.624446 0.358115 ] [ 0.287998 0.375554 0.641885 ] [ 0.909323 0.657447 0.257527 ] [ 0.090677 0.342553 0.742473 ] [ 0.5744 0.673379 0.784383 ] [ 0.4256 0.326621 0.215617 ] [ 0.576303 0.790177 0.989644 ] [ 0.423697 0.209823 0.010356 ] [ 0.841112 0.862638 0.968561 ] [ 0.158888 0.137362 0.031439 ] [ 0.357118 0.751248 0.783148 ] [ 0.642882 0.248752 0.216852 ] [ 0.92429 0.858206 0.406742 ] [ 0.07571 0.141794 0.593258 ] [ 0.361933 0.551909 0.846727 ] [ 0.638067 0.448091 0.153273 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Cu" "Cu" "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" "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" 9.20692464 "source-unit" "angstrom" } "b" { "source-value" 10.82686442 "source-unit" "angstrom" } "c" { "source-value" 11.86295395 "source-unit" "angstrom" } "alpha" { "source-value" 103.2571308 "source-unit" "degree" } "beta" { "source-value" 110.02430135 "source-unit" "degree" } "gamma" { "source-value" 109.72916226 "source-unit" "degree" } }