{ "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" [ [ 0.333333 0.666667 0.017924 ] [ 0 0 0.147179 ] [ 0.666667 0.333333 0.982145 ] [ 0 0 0.351258 ] [ 0.666667 0.333333 0.480512 ] [ 0.333333 0.666667 0.315479 ] [ 0.666667 0.333333 0.684591 ] [ 0.333333 0.666667 0.813845 ] [ 0 0 0.648812 ] [ 0 0 0.854332 ] [ 0.666667 0.333333 0.187666 ] [ 0.333333 0.666667 0.520999 ] [ 0 0 0.996687 ] [ 0.333333 0.666667 0.164028 ] [ 0.666667 0.333333 0.33002 ] [ 0 0 0.497361 ] [ 0.333333 0.666667 0.663353 ] [ 0.666667 0.333333 0.830694 ] [ 0.374994 0.333727 0.083701 ] [ 0.666273 0.041267 0.083701 ] [ 0.958733 0.625006 0.083701 ] [ 0.041967 0.377014 0.917069 ] [ 0.335046 0.958033 0.917069 ] [ 0.622986 0.664954 0.917069 ] [ 0.04166 0.66706 0.417034 ] [ 0.33294 0.3746 0.417034 ] [ 0.6254 0.95834 0.417034 ] [ 0.708634 0.710347 0.250402 ] [ 0.001713 0.291366 0.250402 ] [ 0.289653 0.998287 0.250402 ] [ 0.708327 0.000393 0.750367 ] [ 0.999607 0.707934 0.750367 ] [ 0.292066 0.291673 0.750367 ] [ 0.375301 0.04368 0.583736 ] [ 0.66838 0.624699 0.583736 ] [ 0.95632 0.33162 0.583736 ] [ 0.673568 0.143271 0.025438 ] [ 0.856729 0.530297 0.025438 ] [ 0.469703 0.326432 0.025438 ] [ 0.18485 0.165345 0.081815 ] [ 0.470235 0.346052 0.14146 ] [ 0.34918 0.501095 0.081722 ] [ 0.834655 0.019506 0.081815 ] [ 0.498905 0.848085 0.081722 ] [ 0.136563 0.476102 0.85891 ] [ 0.151915 0.65082 0.081722 ] [ 0.021602 0.189688 0.920658 ] [ 0.339539 0.863437 0.85891 ] [ 0.653948 0.124183 0.14146 ] [ 0.980494 0.81515 0.081815 ] [ 0.853072 0.356175 0.916361 ] [ 0.875817 0.529765 0.14146 ] [ 0.503103 0.146928 0.916361 ] [ 0.168085 0.978398 0.920658 ] [ 0.643825 0.496897 0.916361 ] [ 0.523898 0.660461 0.85891 ] [ 0.810312 0.831915 0.920658 ] [ 0.525078 0.668657 0.974324 ] [ 0.143579 0.474922 0.974324 ] [ 0.331343 0.856421 0.974324 ] [ 0.340235 0.476605 0.358772 ] [ 0.523395 0.86363 0.358772 ] [ 0.13637 0.659765 0.358772 ] [ 0.851517 0.498678 0.415148 ] [ 0.136901 0.679386 0.474793 ] [ 0.015847 0.834428 0.415056 ] [ 0.501322 0.352839 0.415148 ] [ 0.165572 0.181419 0.415056 ] [ 0.80323 0.809435 0.192244 ] [ 0.818581 0.984153 0.415056 ] [ 0.688269 0.523021 0.253991 ] [ 0.006205 0.19677 0.192244 ] [ 0.320614 0.457516 0.474793 ] [ 0.647161 0.148483 0.415148 ] [ 0.519738 0.689508 0.249694 ] [ 0.542484 0.863099 0.474793 ] [ 0.16977 0.480262 0.249694 ] [ 0.834752 0.311731 0.253991 ] [ 0.310492 0.83023 0.249694 ] [ 0.190565 0.993795 0.192244 ] [ 0.476979 0.165248 0.253991 ] [ 0.191744 0.00199 0.307657 ] [ 0.810246 0.808256 0.307657 ] [ 0.99801 0.189754 0.307657 ] [ 0.006902 0.809938 0.692105 ] [ 0.190062 0.196964 0.692105 ] [ 0.803036 0.993098 0.692105 ] [ 0.518184 0.832011 0.748481 ] [ 0.803568 0.012719 0.808126 ] [ 0.682514 0.167762 0.748389 ] [ 0.167989 0.686173 0.748481 ] [ 0.832238 0.514752 0.748389 ] [ 0.469897 0.142769 0.525577 ] [ 0.485248 0.317486 0.748389 ] [ 0.354936 0.856354 0.587324 ] [ 0.672872 0.530103 0.525577 ] [ 0.987281 0.790849 0.808126 ] [ 0.313827 0.481816 0.748481 ] [ 0.186405 0.022842 0.583027 ] [ 0.209151 0.196432 0.808126 ] [ 0.836437 0.813595 0.583027 ] [ 0.501419 0.645064 0.587324 ] [ 0.977158 0.163563 0.583027 ] [ 0.857231 0.327128 0.525577 ] [ 0.143646 0.498581 0.587324 ] [ 0.858411 0.335324 0.64099 ] [ 0.476912 0.141589 0.64099 ] [ 0.664676 0.523088 0.64099 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "V" "V" "V" "Sb" "Sb" "Sb" "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" 8.71972715 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }