{ "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" [ [ 0.923585 0.172997 0.674175 ] [ 0.423569 0.172669 0.674113 ] [ 0.749292 0.326208 0.172561 ] [ 0.249271 0.326256 0.17223 ] [ 0 0.5 0.5 ] [ 0.250708 0.673792 0.827439 ] [ 0.750729 0.673744 0.82777 ] [ 0.576431 0.827331 0.325887 ] [ 0.076415 0.827003 0.325825 ] [ 0.390749 0.074914 0.206573 ] [ 0.890256 0.074115 0.206352 ] [ 0.815754 0.207454 0.924088 ] [ 0.316423 0.206562 0.926257 ] [ 0.109962 0.291477 0.42453 ] [ 0.606199 0.291266 0.424127 ] [ 0.319171 0.423102 0.711394 ] [ 0.814909 0.424174 0.708692 ] [ 0.5 0.5 0 ] [ 0 0.5 0 ] [ 0.680829 0.576898 0.288606 ] [ 0.185091 0.575826 0.291308 ] [ 0.393801 0.708734 0.575873 ] [ 0.890038 0.708523 0.57547 ] [ 0.683577 0.793438 0.073743 ] [ 0.184246 0.792546 0.075912 ] [ 0.609251 0.925086 0.793427 ] [ 0.109744 0.925885 0.793648 ] [ 0.5 0 0.5 ] [ 0 0 0.5 ] [ 0.212812 0.069799 0.855863 ] [ 0.712708 0.069765 0.855626 ] [ 0.642285 0.074316 0.207882 ] [ 0.139834 0.074253 0.20782 ] [ 0.858067 0.144078 0.072091 ] [ 0.357806 0.142496 0.073129 ] [ 0.577898 0.15571 0.500823 ] [ 0.078317 0.154635 0.501254 ] [ 0.998973 0.209776 0.287974 ] [ 0.496378 0.208294 0.285008 ] [ 0.572155 0.207011 0.925764 ] [ 0.06059 0.207088 0.925697 ] [ 0.350896 0.290199 0.423721 ] [ 0.864088 0.291508 0.424667 ] [ 0.288355 0.289478 0.787073 ] [ 0.787843 0.284936 0.791188 ] [ 0.423005 0.345561 0.000431 ] [ 0.923268 0.345235 0.001241 ] [ 0.21242 0.356008 0.570024 ] [ 0.715716 0.357316 0.573392 ] [ 0.5598 0.423786 0.708526 ] [ 0.072482 0.424757 0.707175 ] [ 0.64305 0.428109 0.357255 ] [ 0.141077 0.426283 0.357189 ] [ 0.243319 0.500023 0.999805 ] [ 0.57816 0.498395 0.158634 ] [ 0.756681 0.499977 0.000195 ] [ 0.077672 0.498851 0.155787 ] [ 0.922328 0.501149 0.844213 ] [ 0.42184 0.501605 0.841366 ] [ 0.35695 0.571891 0.642745 ] [ 0.858923 0.573717 0.642811 ] [ 0.927518 0.575243 0.292825 ] [ 0.4402 0.576214 0.291474 ] [ 0.284284 0.642684 0.426608 ] [ 0.78758 0.643992 0.429976 ] [ 0.576995 0.654439 0.999569 ] [ 0.076732 0.654765 0.998759 ] [ 0.711645 0.710522 0.212927 ] [ 0.212157 0.715064 0.208812 ] [ 0.135912 0.708492 0.575333 ] [ 0.649104 0.709801 0.576279 ] [ 0.93941 0.792912 0.074303 ] [ 0.427845 0.792989 0.074236 ] [ 0.503622 0.791706 0.714992 ] [ 0.001027 0.790224 0.712026 ] [ 0.422102 0.84429 0.499177 ] [ 0.921683 0.845365 0.498746 ] [ 0.642194 0.857504 0.926871 ] [ 0.141933 0.855922 0.927909 ] [ 0.357715 0.925684 0.792118 ] [ 0.860166 0.925747 0.79218 ] [ 0.287292 0.930235 0.144374 ] [ 0.787188 0.930201 0.144137 ] [ 0.42219 0.999303 0.344977 ] [ 0.922236 0.999695 0.344839 ] [ 0.249659 0.999802 0.499984 ] [ 0.750341 0.000198 0.500016 ] [ 0.57781 0.000697 0.655023 ] [ 0.077764 0.000305 0.655161 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "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" 7.84079379 "source-unit" "angstrom" } "b" { "source-value" 13.13125516 "source-unit" "angstrom" } "c" { "source-value" 13.14579788 "source-unit" "angstrom" } "alpha" { "source-value" 85.06943846 "source-unit" "degree" } "beta" { "source-value" 107.34162009 "source-unit" "degree" } "gamma" { "source-value" 107.35580944 "source-unit" "degree" } }