{ "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 0.017559 ] [ 0.333333 0.666667 0.165697 ] [ 0.666667 0.333333 0.350893 ] [ 0 0 0.49903 ] [ 0.333333 0.666667 0.684226 ] [ 0.666667 0.333333 0.832364 ] [ 0 0 0.146116 ] [ 0.666667 0.333333 0.47945 ] [ 0.333333 0.666667 0.812783 ] [ 0 0 0.855941 ] [ 0.666667 0.333333 0.97703 ] [ 0.333333 0.666667 0.021073 ] [ 0.666667 0.333333 0.189275 ] [ 0.333333 0.666667 0.310363 ] [ 0 0 0.354406 ] [ 0.333333 0.666667 0.522608 ] [ 0 0 0.643696 ] [ 0.666667 0.333333 0.68774 ] [ 0.624021 0.958012 0.91476 ] [ 0.333991 0.375979 0.91476 ] [ 0.041988 0.666009 0.91476 ] [ 0.962091 0.329536 0.083297 ] [ 0.670464 0.632555 0.083297 ] [ 0.367445 0.037909 0.083297 ] [ 0.290688 0.291345 0.248093 ] [ 0.000657 0.709312 0.248093 ] [ 0.708655 0.999343 0.248093 ] [ 0.628758 0.662869 0.416631 ] [ 0.337131 0.965889 0.416631 ] [ 0.034111 0.371242 0.416631 ] [ 0.957355 0.624679 0.581427 ] [ 0.667324 0.042645 0.581427 ] [ 0.375321 0.332676 0.581427 ] [ 0.295424 0.996202 0.749964 ] [ 0.003798 0.299222 0.749964 ] [ 0.700778 0.704576 0.749964 ] [ 0.460816 0.137285 0.024176 ] [ 0.862715 0.323531 0.024176 ] [ 0.811362 0.979369 0.91716 ] [ 0.676469 0.539184 0.024176 ] [ 0.647271 0.147581 0.913 ] [ 0.523138 0.866622 0.85751 ] [ 0.168007 0.188638 0.91716 ] [ 0.50031 0.352729 0.913 ] [ 0.852419 0.49969 0.913 ] [ 0.87096 0.343527 0.14132 ] [ 0.982639 0.165246 0.082394 ] [ 0.656473 0.527433 0.14132 ] [ 0.343485 0.476862 0.85751 ] [ 0.020631 0.831993 0.91716 ] [ 0.133378 0.656515 0.85751 ] [ 0.149367 0.4979 0.085256 ] [ 0.5021 0.651467 0.085256 ] [ 0.834754 0.817393 0.082394 ] [ 0.472567 0.12904 0.14132 ] [ 0.348533 0.850633 0.085256 ] [ 0.326122 0.46147 0.975543 ] [ 0.182607 0.017361 0.082394 ] [ 0.135348 0.673878 0.975543 ] [ 0.53853 0.864652 0.975543 ] [ 0.127483 0.470619 0.357509 ] [ 0.529381 0.656864 0.357509 ] [ 0.478029 0.312702 0.250493 ] [ 0.343136 0.872517 0.357509 ] [ 0.313938 0.480914 0.246333 ] [ 0.189804 0.199956 0.190844 ] [ 0.834673 0.521971 0.250493 ] [ 0.166976 0.686062 0.246333 ] [ 0.519086 0.833024 0.246333 ] [ 0.537627 0.67686 0.474653 ] [ 0.649305 0.498579 0.415727 ] [ 0.32314 0.860767 0.474653 ] [ 0.010151 0.810196 0.190844 ] [ 0.687298 0.165327 0.250493 ] [ 0.800044 0.989849 0.190844 ] [ 0.816033 0.831233 0.418589 ] [ 0.168767 0.9848 0.418589 ] [ 0.501421 0.150726 0.415727 ] [ 0.139233 0.462373 0.474653 ] [ 0.0152 0.183967 0.418589 ] [ 0.992789 0.794803 0.308876 ] [ 0.849274 0.350695 0.415727 ] [ 0.802014 0.007211 0.308876 ] [ 0.205197 0.197986 0.308876 ] [ 0.79415 0.803952 0.690843 ] [ 0.196048 0.990197 0.690843 ] [ 0.144695 0.646035 0.583827 ] [ 0.009803 0.20585 0.690843 ] [ 0.980605 0.814248 0.579666 ] [ 0.856471 0.533289 0.524177 ] [ 0.50134 0.855305 0.583827 ] [ 0.833643 0.019395 0.579666 ] [ 0.185752 0.166357 0.579666 ] [ 0.204294 0.010194 0.807987 ] [ 0.315972 0.831912 0.74906 ] [ 0.989806 0.1941 0.807987 ] [ 0.676818 0.143529 0.524177 ] [ 0.353965 0.49866 0.583827 ] [ 0.466711 0.323182 0.524177 ] [ 0.4827 0.164567 0.751922 ] [ 0.835433 0.318133 0.751922 ] [ 0.168088 0.48406 0.74906 ] [ 0.8059 0.795706 0.807987 ] [ 0.681867 0.5173 0.751922 ] [ 0.659456 0.128137 0.64221 ] [ 0.51594 0.684028 0.74906 ] [ 0.468681 0.340544 0.64221 ] [ 0.871863 0.531319 0.64221 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Ni" "Ni" "Ni" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "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" 8.77749406 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }