{ "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 0.996936 ] [ 0 0 0.501385 ] [ 0.666667 0.333333 0.330269 ] [ 0.666667 0.333333 0.834718 ] [ 0.333333 0.666667 0.663603 ] [ 0.333333 0.666667 0.168051 ] [ 0 0 0.852028 ] [ 0 0 0.647504 ] [ 0 0 0.354087 ] [ 0.666667 0.333333 0.185361 ] [ 0.666667 0.333333 0.980837 ] [ 0.666667 0.333333 0.68742 ] [ 0.333333 0.666667 0.518694 ] [ 0.333333 0.666667 0.314171 ] [ 0.333333 0.666667 0.020753 ] [ 0 0 0.147555 ] [ 0.666667 0.333333 0.480889 ] [ 0.333333 0.666667 0.814222 ] [ 0.334542 0.3609 0.919061 ] [ 0.026358 0.665458 0.919061 ] [ 0.374767 0.034089 0.082913 ] [ 0.965911 0.340678 0.082913 ] [ 0.659322 0.625233 0.082913 ] [ 0.6391 0.973642 0.919061 ] [ 0.001209 0.694234 0.252394 ] [ 0.693025 0.998791 0.252394 ] [ 0.041434 0.367422 0.416246 ] [ 0.632578 0.674012 0.416246 ] [ 0.325988 0.958566 0.416246 ] [ 0.305766 0.306975 0.252394 ] [ 0.667875 0.027567 0.585727 ] [ 0.359692 0.332125 0.585727 ] [ 0.7081 0.700755 0.74958 ] [ 0.299245 0.007345 0.74958 ] [ 0.992655 0.2919 0.74958 ] [ 0.972433 0.640308 0.585727 ] [ 0.979497 0.186983 0.689621 ] [ 0.813017 0.792514 0.689621 ] [ 0.168031 0.174534 0.927432 ] [ 0.207486 0.020503 0.689621 ] [ 0.990443 0.777193 0.187908 ] [ 0.498554 0.33812 0.909763 ] [ 0.006503 0.831969 0.927432 ] [ 0.839566 0.501446 0.909763 ] [ 0.794525 0.805897 0.810714 ] [ 0.66188 0.160434 0.909763 ] [ 0.185037 0.01286 0.070221 ] [ 0.194103 0.988628 0.810714 ] [ 0.78675 0.009557 0.187908 ] [ 0.825466 0.993497 0.927432 ] [ 0.346821 0.845046 0.093391 ] [ 0.222807 0.21325 0.187908 ] [ 0.154954 0.501775 0.093391 ] [ 0.98714 0.172177 0.070221 ] [ 0.498225 0.653179 0.093391 ] [ 0.011372 0.205475 0.810714 ] [ 0.132928 0.65911 0.975811 ] [ 0.827823 0.814963 0.070221 ] [ 0.526181 0.867072 0.975811 ] [ 0.34089 0.473819 0.975811 ] [ 0.646164 0.520317 0.022954 ] [ 0.479683 0.125847 0.022954 ] [ 0.834697 0.507867 0.260765 ] [ 0.874153 0.353836 0.022954 ] [ 0.65711 0.110527 0.521241 ] [ 0.165221 0.671453 0.243097 ] [ 0.67317 0.165303 0.260765 ] [ 0.506233 0.834779 0.243097 ] [ 0.461192 0.139231 0.144048 ] [ 0.328547 0.493767 0.243097 ] [ 0.851703 0.346193 0.403554 ] [ 0.860769 0.321961 0.144048 ] [ 0.453417 0.34289 0.521241 ] [ 0.492133 0.32683 0.260765 ] [ 0.013487 0.178379 0.426725 ] [ 0.889473 0.546583 0.521241 ] [ 0.821621 0.835108 0.426725 ] [ 0.653807 0.50551 0.403554 ] [ 0.164892 0.986513 0.426725 ] [ 0.678039 0.538808 0.144048 ] [ 0.799595 0.992443 0.309144 ] [ 0.49449 0.148297 0.403554 ] [ 0.192848 0.200405 0.309144 ] [ 0.007557 0.807152 0.309144 ] [ 0.31283 0.85365 0.356287 ] [ 0.14635 0.45918 0.356287 ] [ 0.501364 0.841201 0.594098 ] [ 0.54082 0.68717 0.356287 ] [ 0.323777 0.44386 0.854575 ] [ 0.831888 0.004787 0.57643 ] [ 0.339837 0.498636 0.594098 ] [ 0.172899 0.168112 0.57643 ] [ 0.127859 0.472564 0.477381 ] [ 0.995213 0.827101 0.57643 ] [ 0.51837 0.679526 0.736888 ] [ 0.527436 0.655295 0.477381 ] [ 0.120083 0.676223 0.854575 ] [ 0.158799 0.660163 0.594098 ] [ 0.680154 0.511713 0.760058 ] [ 0.55614 0.879917 0.854575 ] [ 0.488287 0.168441 0.760058 ] [ 0.320474 0.838844 0.736888 ] [ 0.831559 0.319846 0.760058 ] [ 0.344705 0.872141 0.477381 ] [ 0.466262 0.325776 0.642478 ] [ 0.161156 0.48163 0.736888 ] [ 0.859514 0.533738 0.642478 ] [ 0.674224 0.140486 0.642478 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Te" "Te" "Te" "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" 8.75033597 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }