{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.979402 ] [ 0 0 0.854767 ] [ 0.333333 0.666667 0.020291 ] [ 0.333333 0.666667 0.312736 ] [ 0.666667 0.333333 0.1881 ] [ 0 0 0.353624 ] [ 0 0 0.646069 ] [ 0.333333 0.666667 0.521433 ] [ 0.666667 0.333333 0.686958 ] [ 0 0 0.997673 ] [ 0.666667 0.333333 0.834373 ] [ 0.666667 0.333333 0.331006 ] [ 0.333333 0.666667 0.167706 ] [ 0.333333 0.666667 0.66434 ] [ 0 0 0.50104 ] [ 0.333853 0.369946 0.91783 ] [ 0.036093 0.666147 0.91783 ] [ 0.630054 0.963907 0.91783 ] [ 0.37828 0.039659 0.082648 ] [ 0.960341 0.338621 0.082648 ] [ 0.661379 0.62172 0.082648 ] [ 0.00052 0.70328 0.251164 ] [ 0.70276 0.99948 0.251164 ] [ 0.29672 0.29724 0.251164 ] [ 0.044946 0.372992 0.415981 ] [ 0.627008 0.671954 0.415981 ] [ 0.328046 0.955054 0.415981 ] [ 0.667186 0.036613 0.584497 ] [ 0.369427 0.332814 0.584497 ] [ 0.963387 0.630573 0.584497 ] [ 0.711613 0.706325 0.749315 ] [ 0.293675 0.005288 0.749315 ] [ 0.994712 0.288387 0.749315 ] [ 0 0 0.141789 ] [ 0.666667 0.333333 0.475122 ] [ 0.333333 0.666667 0.808456 ] [ 0.142224 0.666582 0.976216 ] [ 0.524358 0.857776 0.976216 ] [ 0.333418 0.475642 0.976216 ] [ 0.165951 0.183471 0.92259 ] [ 0.337327 0.462169 0.857607 ] [ 0.50053 0.347753 0.91591 ] [ 0.01752 0.834049 0.92259 ] [ 0.847223 0.49947 0.91591 ] [ 0.475613 0.141179 0.142384 ] [ 0.652247 0.152777 0.91591 ] [ 0.19343 0.020514 0.074181 ] [ 0.858821 0.334434 0.142384 ] [ 0.124842 0.662673 0.857607 ] [ 0.816529 0.98248 0.92259 ] [ 0.358673 0.852748 0.087775 ] [ 0.537831 0.875158 0.857607 ] [ 0.147252 0.505925 0.087775 ] [ 0.979486 0.172917 0.074181 ] [ 0.494075 0.641327 0.087775 ] [ 0.665566 0.524387 0.142384 ] [ 0.827083 0.80657 0.074181 ] [ 0.657597 0.515965 0.024542 ] [ 0.484035 0.141632 0.024542 ] [ 0.858368 0.342403 0.024542 ] [ 0.80889 0.999915 0.309549 ] [ 0.191024 0.19111 0.309549 ] [ 0.000085 0.808976 0.309549 ] [ 0.832618 0.516804 0.255923 ] [ 0.003993 0.795502 0.190941 ] [ 0.167197 0.681086 0.249243 ] [ 0.684187 0.167382 0.255923 ] [ 0.513889 0.832803 0.249243 ] [ 0.14228 0.474512 0.475717 ] [ 0.318914 0.486111 0.249243 ] [ 0.860097 0.353847 0.407514 ] [ 0.525488 0.667768 0.475717 ] [ 0.791509 0.996007 0.190941 ] [ 0.483196 0.315813 0.255923 ] [ 0.02534 0.186081 0.421109 ] [ 0.204498 0.208491 0.190941 ] [ 0.813919 0.839258 0.421109 ] [ 0.646153 0.50625 0.407514 ] [ 0.160742 0.97466 0.421109 ] [ 0.332232 0.85772 0.475717 ] [ 0.49375 0.139903 0.407514 ] [ 0.324263 0.849298 0.357875 ] [ 0.150702 0.474965 0.357875 ] [ 0.525035 0.675737 0.357875 ] [ 0.475557 0.333248 0.642883 ] [ 0.857691 0.524443 0.642883 ] [ 0.666752 0.142309 0.642883 ] [ 0.499284 0.850138 0.589257 ] [ 0.67066 0.128836 0.524274 ] [ 0.833864 0.01442 0.582577 ] [ 0.350853 0.500716 0.589257 ] [ 0.180556 0.166136 0.582577 ] [ 0.808946 0.807845 0.809051 ] [ 0.98558 0.819444 0.582577 ] [ 0.526763 0.68718 0.740848 ] [ 0.192155 0.001101 0.809051 ] [ 0.458175 0.32934 0.524274 ] [ 0.149862 0.649147 0.589257 ] [ 0.692007 0.519415 0.754442 ] [ 0.871164 0.541825 0.524274 ] [ 0.480585 0.172592 0.754442 ] [ 0.31282 0.839583 0.740848 ] [ 0.827408 0.307993 0.754442 ] [ 0.998899 0.191054 0.809051 ] [ 0.160417 0.473237 0.740848 ] [ 0.99093 0.182631 0.691208 ] [ 0.817369 0.808299 0.691208 ] [ 0.191701 0.00907 0.691208 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 8.72917441 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }