{ "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 0 0.856327 ] [ 0 0 0.645932 ] [ 0 0 0.352857 ] [ 0.666667 0.333333 0.18966 ] [ 0.666667 0.333333 0.979265 ] [ 0.666667 0.333333 0.68619 ] [ 0.333333 0.666667 0.522993 ] [ 0.333333 0.666667 0.312598 ] [ 0.333333 0.666667 0.019524 ] [ 0 0 0.14461 ] [ 0.666667 0.333333 0.477943 ] [ 0.333333 0.666667 0.811276 ] [ 0 0 0.00375 ] [ 0 0 0.500863 ] [ 0.666667 0.333333 0.337083 ] [ 0.666667 0.333333 0.834197 ] [ 0.333333 0.666667 0.670417 ] [ 0.333333 0.666667 0.16753 ] [ 0.03449 0.668605 0.915972 ] [ 0.634115 0.96551 0.915972 ] [ 0.661809 0.624498 0.082759 ] [ 0.375502 0.037311 0.082759 ] [ 0.962689 0.338191 0.082759 ] [ 0.331395 0.365885 0.915972 ] [ 0.701157 0.001938 0.249305 ] [ 0.300782 0.298843 0.249305 ] [ 0.328476 0.957831 0.416092 ] [ 0.042169 0.370645 0.416092 ] [ 0.629355 0.671524 0.416092 ] [ 0.998062 0.699218 0.249305 ] [ 0.367823 0.335272 0.582639 ] [ 0.967448 0.632177 0.582639 ] [ 0.995142 0.291164 0.749426 ] [ 0.708836 0.703978 0.749426 ] [ 0.296022 0.004858 0.749426 ] [ 0.664728 0.032552 0.582639 ] [ 0.197851 0.02717 0.69139 ] [ 0.97283 0.170681 0.69139 ] [ 0.014728 0.836809 0.925769 ] [ 0.829319 0.802149 0.69139 ] [ 0.789659 0.003822 0.187833 ] [ 0.842806 0.501858 0.914012 ] [ 0.822082 0.985272 0.925769 ] [ 0.659052 0.157194 0.914012 ] [ 0.003015 0.190534 0.810181 ] [ 0.498142 0.340948 0.914012 ] [ 0.826893 0.804493 0.07049 ] [ 0.809466 0.812481 0.810181 ] [ 0.214163 0.210341 0.187833 ] [ 0.163191 0.177918 0.925769 ] [ 0.492244 0.641864 0.091138 ] [ 0.996178 0.785837 0.187833 ] [ 0.358136 0.85038 0.091138 ] [ 0.195507 0.022401 0.07049 ] [ 0.14962 0.507756 0.091138 ] [ 0.187519 0.996985 0.810181 ] [ 0.187831 0.190034 0.309009 ] [ 0.977599 0.173107 0.07049 ] [ 0.002202 0.812169 0.309009 ] [ 0.809966 0.997798 0.309009 ] [ 0.864517 0.360503 0.024723 ] [ 0.639497 0.504014 0.024723 ] [ 0.681394 0.170143 0.259102 ] [ 0.495986 0.135483 0.024723 ] [ 0.456326 0.337155 0.521167 ] [ 0.509473 0.835191 0.247345 ] [ 0.488748 0.318606 0.259102 ] [ 0.325718 0.490527 0.247345 ] [ 0.669682 0.523867 0.143514 ] [ 0.164809 0.674282 0.247345 ] [ 0.49356 0.137826 0.403824 ] [ 0.476133 0.145814 0.143514 ] [ 0.880829 0.543674 0.521167 ] [ 0.829857 0.511252 0.259102 ] [ 0.158911 0.975198 0.424472 ] [ 0.662845 0.119171 0.521167 ] [ 0.024802 0.183713 0.424472 ] [ 0.862174 0.355734 0.403824 ] [ 0.816287 0.841089 0.424472 ] [ 0.854186 0.330318 0.143514 ] [ 0.854498 0.523367 0.642342 ] [ 0.644266 0.50644 0.403824 ] [ 0.668869 0.145502 0.642342 ] [ 0.476633 0.331131 0.642342 ] [ 0.531184 0.693836 0.358057 ] [ 0.306164 0.837348 0.358057 ] [ 0.348061 0.503476 0.592436 ] [ 0.162652 0.468816 0.358057 ] [ 0.122993 0.670489 0.8545 ] [ 0.17614 0.168525 0.580678 ] [ 0.155415 0.651939 0.592436 ] [ 0.992385 0.82386 0.580678 ] [ 0.336348 0.857201 0.476848 ] [ 0.831475 0.007615 0.580678 ] [ 0.160227 0.47116 0.737157 ] [ 0.142799 0.479148 0.476848 ] [ 0.547496 0.877007 0.8545 ] [ 0.496524 0.844585 0.592436 ] [ 0.825578 0.308531 0.757805 ] [ 0.329511 0.452504 0.8545 ] [ 0.691469 0.517046 0.757805 ] [ 0.52884 0.689067 0.737157 ] [ 0.482954 0.174422 0.757805 ] [ 0.520852 0.663652 0.476848 ] [ 0.521165 0.8567 0.975675 ] [ 0.310933 0.839773 0.737157 ] [ 0.335535 0.478835 0.975675 ] [ 0.1433 0.664465 0.975675 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Mn" "Mn" "Mn" "Co" "Co" "Co" "Co" "Co" "Co" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" 8.67564699 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }