{ "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 0.142798 ] [ 0.666667 0.333333 0.476132 ] [ 0.333333 0.666667 0.809465 ] [ 0 0 0.642835 ] [ 0 0 0.857824 ] [ 0 0 0.357545 ] [ 0.666667 0.333333 0.976169 ] [ 0.666667 0.333333 0.191157 ] [ 0.666667 0.333333 0.690879 ] [ 0.333333 0.666667 0.309502 ] [ 0.333333 0.666667 0.52449 ] [ 0.333333 0.666667 0.024212 ] [ 0 0 0.000231 ] [ 0 0 0.500469 ] [ 0.666667 0.333333 0.333565 ] [ 0.666667 0.333333 0.833803 ] [ 0.333333 0.666667 0.666898 ] [ 0.333333 0.666667 0.167136 ] [ 0.042056 0.666938 0.916607 ] [ 0.624881 0.957944 0.916607 ] [ 0.333062 0.375119 0.916607 ] [ 0.666647 0.623972 0.082842 ] [ 0.376028 0.042675 0.082842 ] [ 0.957325 0.333353 0.082842 ] [ 0.708723 0.000271 0.24994 ] [ 0.291548 0.291277 0.24994 ] [ 0.999729 0.708452 0.24994 ] [ 0.333313 0.957305 0.416175 ] [ 0.042695 0.376008 0.416175 ] [ 0.623992 0.666687 0.416175 ] [ 0.37539 0.333605 0.583273 ] [ 0.958215 0.62461 0.583273 ] [ 0.666395 0.041785 0.583273 ] [ 0.99998 0.290638 0.749509 ] [ 0.709362 0.709342 0.749509 ] [ 0.290658 0.00002 0.749509 ] [ 0.526935 0.85438 0.977642 ] [ 0.327445 0.473065 0.977642 ] [ 0.14562 0.672555 0.977642 ] [ 0.021688 0.838171 0.920719 ] [ 0.797938 0.993402 0.188917 ] [ 0.849427 0.497946 0.915639 ] [ 0.816484 0.978312 0.920719 ] [ 0.648519 0.150573 0.915639 ] [ 0.995717 0.188816 0.810813 ] [ 0.502054 0.351481 0.915639 ] [ 0.83698 0.810499 0.076908 ] [ 0.811184 0.806901 0.810813 ] [ 0.195464 0.202062 0.188917 ] [ 0.161829 0.183516 0.920719 ] [ 0.494335 0.641805 0.086619 ] [ 0.006598 0.804536 0.188917 ] [ 0.358195 0.85253 0.086619 ] [ 0.189501 0.026481 0.076908 ] [ 0.14747 0.505665 0.086619 ] [ 0.193099 0.004283 0.810813 ] [ 0.973519 0.16302 0.076908 ] [ 0.190094 0.002853 0.689388 ] [ 0.997147 0.187241 0.689388 ] [ 0.812759 0.809906 0.689388 ] [ 0.193602 0.187713 0.310976 ] [ 0.994111 0.806398 0.310976 ] [ 0.812287 0.005889 0.310976 ] [ 0.688354 0.171504 0.254052 ] [ 0.464605 0.326736 0.522251 ] [ 0.516094 0.83128 0.248972 ] [ 0.48315 0.311646 0.254052 ] [ 0.315186 0.483906 0.248972 ] [ 0.662383 0.522149 0.144147 ] [ 0.16872 0.684814 0.248972 ] [ 0.503646 0.143832 0.410242 ] [ 0.477851 0.140234 0.144147 ] [ 0.86213 0.535395 0.522251 ] [ 0.828496 0.51685 0.254052 ] [ 0.161001 0.975138 0.419953 ] [ 0.673264 0.13787 0.522251 ] [ 0.024862 0.185863 0.419953 ] [ 0.856168 0.359814 0.410242 ] [ 0.814137 0.838999 0.419953 ] [ 0.859766 0.337617 0.144147 ] [ 0.640186 0.496354 0.410242 ] [ 0.856761 0.336187 0.022721 ] [ 0.663813 0.520574 0.022721 ] [ 0.479426 0.143239 0.022721 ] [ 0.860268 0.521046 0.644309 ] [ 0.660778 0.139732 0.644309 ] [ 0.478954 0.339222 0.644309 ] [ 0.355021 0.504838 0.587386 ] [ 0.131272 0.660069 0.855584 ] [ 0.182761 0.164613 0.582305 ] [ 0.149817 0.644979 0.587386 ] [ 0.981853 0.817239 0.582305 ] [ 0.32905 0.855483 0.47748 ] [ 0.835387 0.018147 0.582305 ] [ 0.170313 0.477165 0.743575 ] [ 0.144517 0.473568 0.47748 ] [ 0.528797 0.868728 0.855584 ] [ 0.495162 0.850183 0.587386 ] [ 0.827668 0.308471 0.753286 ] [ 0.339931 0.471203 0.855584 ] [ 0.691529 0.519197 0.753286 ] [ 0.522835 0.693148 0.743575 ] [ 0.480803 0.172332 0.753286 ] [ 0.526432 0.67095 0.47748 ] [ 0.306852 0.829687 0.743575 ] [ 0.523428 0.66952 0.356054 ] [ 0.33048 0.853908 0.356054 ] [ 0.146092 0.476572 0.356054 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "V" "V" "V" "V" "V" "V" "V" "V" "V" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "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" 8.58775422 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }