{ "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 0.994652 ] [ 0 0 0.500192 ] [ 0.666667 0.333333 0.327985 ] [ 0.666667 0.333333 0.833526 ] [ 0.333333 0.666667 0.661318 ] [ 0.333333 0.666667 0.166859 ] [ 0 0 0.854855 ] [ 0 0 0.643788 ] [ 0 0 0.357544 ] [ 0.666667 0.333333 0.188189 ] [ 0.666667 0.333333 0.977121 ] [ 0.666667 0.333333 0.690877 ] [ 0.333333 0.666667 0.521522 ] [ 0.333333 0.666667 0.310455 ] [ 0.333333 0.666667 0.024211 ] [ 0 0 0.143997 ] [ 0.666667 0.333333 0.477331 ] [ 0.333333 0.666667 0.810664 ] [ 0.632906 0.969423 0.918752 ] [ 0.37414 0.034055 0.084097 ] [ 0.965945 0.340084 0.084097 ] [ 0.659916 0.62586 0.084097 ] [ 0.336517 0.367094 0.918752 ] [ 0.030577 0.663483 0.918752 ] [ 0.299573 0.302756 0.252085 ] [ 0.040806 0.367389 0.41743 ] [ 0.632611 0.673418 0.41743 ] [ 0.326582 0.959194 0.41743 ] [ 0.003184 0.700427 0.252085 ] [ 0.697244 0.996816 0.252085 ] [ 0.966239 0.63609 0.585419 ] [ 0.707473 0.700722 0.750764 ] [ 0.299278 0.006751 0.750764 ] [ 0.993249 0.292527 0.750764 ] [ 0.66985 0.033761 0.585419 ] [ 0.36391 0.33015 0.585419 ] [ 0.658102 0.535095 0.020969 ] [ 0.464905 0.123007 0.020969 ] [ 0.168996 0.17764 0.92723 ] [ 0.876993 0.341898 0.020969 ] [ 0.992012 0.794013 0.186736 ] [ 0.498394 0.342137 0.903677 ] [ 0.008643 0.831004 0.92723 ] [ 0.843744 0.501606 0.903677 ] [ 0.789952 0.801664 0.813151 ] [ 0.657863 0.156256 0.903677 ] [ 0.172804 0.008253 0.072993 ] [ 0.198336 0.988288 0.813151 ] [ 0.802001 0.007988 0.186736 ] [ 0.82236 0.991357 0.92723 ] [ 0.336833 0.840703 0.095863 ] [ 0.205987 0.197999 0.186736 ] [ 0.159297 0.49613 0.095863 ] [ 0.991747 0.16455 0.072993 ] [ 0.50387 0.663167 0.095863 ] [ 0.011712 0.210048 0.813151 ] [ 0.12588 0.652043 0.97819 ] [ 0.83545 0.827196 0.072993 ] [ 0.526163 0.87412 0.97819 ] [ 0.347957 0.473837 0.97819 ] [ 0.324769 0.868429 0.354303 ] [ 0.131571 0.45634 0.354303 ] [ 0.835663 0.510973 0.260563 ] [ 0.54366 0.675231 0.354303 ] [ 0.658678 0.127346 0.520069 ] [ 0.16506 0.675471 0.23701 ] [ 0.67531 0.164337 0.260563 ] [ 0.51041 0.83494 0.23701 ] [ 0.456619 0.134997 0.146484 ] [ 0.324529 0.48959 0.23701 ] [ 0.83947 0.341587 0.406327 ] [ 0.865003 0.321622 0.146484 ] [ 0.468668 0.341322 0.520069 ] [ 0.489027 0.32469 0.260563 ] [ 0.0035 0.174036 0.429196 ] [ 0.872654 0.531332 0.520069 ] [ 0.825964 0.829464 0.429196 ] [ 0.658413 0.497884 0.406327 ] [ 0.170536 0.9965 0.429196 ] [ 0.678378 0.543381 0.146484 ] [ 0.792546 0.985376 0.311523 ] [ 0.502116 0.16053 0.406327 ] [ 0.19283 0.207454 0.311523 ] [ 0.014624 0.80717 0.311523 ] [ 0.991436 0.201762 0.687636 ] [ 0.798238 0.789674 0.687636 ] [ 0.502329 0.844306 0.593896 ] [ 0.210326 0.008564 0.687636 ] [ 0.325345 0.460679 0.853403 ] [ 0.831727 0.008804 0.570343 ] [ 0.341977 0.497671 0.593896 ] [ 0.177077 0.168273 0.570343 ] [ 0.123286 0.468331 0.479818 ] [ 0.991196 0.822923 0.570343 ] [ 0.506137 0.67492 0.73966 ] [ 0.531669 0.654955 0.479818 ] [ 0.135334 0.674655 0.853403 ] [ 0.155694 0.658023 0.593896 ] [ 0.670167 0.50737 0.762529 ] [ 0.539321 0.864666 0.853403 ] [ 0.49263 0.162797 0.762529 ] [ 0.32508 0.831217 0.73966 ] [ 0.837203 0.329833 0.762529 ] [ 0.345045 0.876714 0.479818 ] [ 0.459213 0.318709 0.644856 ] [ 0.168783 0.493863 0.73966 ] [ 0.859496 0.540787 0.644856 ] [ 0.681291 0.140504 0.644856 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Sb" "Sb" "Sb" "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" 8.65326068 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }