{ "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 0.645509 ] [ 0 0 0.855776 ] [ 0 0 0.355099 ] [ 0.666667 0.333333 0.978843 ] [ 0.666667 0.333333 0.189109 ] [ 0.666667 0.333333 0.688432 ] [ 0.333333 0.666667 0.312176 ] [ 0.333333 0.666667 0.522442 ] [ 0.333333 0.666667 0.021766 ] [ 0 0 0.996668 ] [ 0 0 0.501221 ] [ 0.666667 0.333333 0.330002 ] [ 0.666667 0.333333 0.834554 ] [ 0.333333 0.666667 0.663335 ] [ 0.333333 0.666667 0.167887 ] [ 0.334212 0.370458 0.917747 ] [ 0.036246 0.665788 0.917747 ] [ 0.629542 0.963754 0.917747 ] [ 0.377755 0.03905 0.082774 ] [ 0.96095 0.338704 0.082774 ] [ 0.661296 0.622245 0.082774 ] [ 0.000879 0.703792 0.251081 ] [ 0.702912 0.999121 0.251081 ] [ 0.296208 0.297088 0.251081 ] [ 0.044422 0.372384 0.416107 ] [ 0.627616 0.672038 0.416107 ] [ 0.327962 0.955578 0.416107 ] [ 0.667546 0.037125 0.584414 ] [ 0.369579 0.332454 0.584414 ] [ 0.962875 0.630421 0.584414 ] [ 0.711088 0.705717 0.749441 ] [ 0.294283 0.005371 0.749441 ] [ 0.994629 0.288912 0.749441 ] [ 0 0 0.140802 ] [ 0.666667 0.333333 0.474136 ] [ 0.333333 0.666667 0.807469 ] [ 0.806535 0.99599 0.310078 ] [ 0.189455 0.193465 0.310078 ] [ 0.00401 0.810545 0.310078 ] [ 0.166197 0.183076 0.923819 ] [ 0.000757 0.792839 0.19014 ] [ 0.4996 0.345403 0.914556 ] [ 0.01688 0.833803 0.923819 ] [ 0.845803 0.5004 0.914556 ] [ 0.804722 0.81002 0.809761 ] [ 0.654597 0.154197 0.914556 ] [ 0.192392 0.018596 0.07181 ] [ 0.18998 0.994702 0.809761 ] [ 0.792083 0.999243 0.19014 ] [ 0.816924 0.98312 0.923819 ] [ 0.356217 0.851655 0.089923 ] [ 0.207161 0.207917 0.19014 ] [ 0.148345 0.504562 0.089923 ] [ 0.981404 0.173796 0.07181 ] [ 0.495438 0.643783 0.089923 ] [ 0.005298 0.195278 0.809761 ] [ 0.826204 0.807608 0.07181 ] [ 0.983287 0.179007 0.691029 ] [ 0.820993 0.80428 0.691029 ] [ 0.19572 0.016713 0.691029 ] [ 0.473202 0.329324 0.643411 ] [ 0.856122 0.526798 0.643411 ] [ 0.670676 0.143878 0.643411 ] [ 0.832863 0.51641 0.257152 ] [ 0.667423 0.126173 0.523474 ] [ 0.166267 0.678737 0.247889 ] [ 0.683546 0.167137 0.257152 ] [ 0.51247 0.833733 0.247889 ] [ 0.471389 0.143354 0.143094 ] [ 0.321263 0.48753 0.247889 ] [ 0.859059 0.351929 0.405143 ] [ 0.856646 0.328035 0.143094 ] [ 0.45875 0.332577 0.523474 ] [ 0.48359 0.316454 0.257152 ] [ 0.022884 0.184989 0.423257 ] [ 0.873827 0.54125 0.523474 ] [ 0.815011 0.837896 0.423257 ] [ 0.648071 0.50713 0.405143 ] [ 0.162104 0.977116 0.423257 ] [ 0.671965 0.528611 0.143094 ] [ 0.49287 0.140941 0.405143 ] [ 0.649953 0.51234 0.024363 ] [ 0.48766 0.137613 0.024363 ] [ 0.862387 0.350047 0.024363 ] [ 0.139868 0.662657 0.976745 ] [ 0.522789 0.860132 0.976745 ] [ 0.337343 0.477211 0.976745 ] [ 0.49953 0.849743 0.590485 ] [ 0.33409 0.459506 0.856807 ] [ 0.832934 0.01207 0.581222 ] [ 0.350213 0.50047 0.590485 ] [ 0.179137 0.167066 0.581222 ] [ 0.138055 0.476687 0.476428 ] [ 0.98793 0.820863 0.581222 ] [ 0.525726 0.685262 0.738477 ] [ 0.523313 0.661368 0.476428 ] [ 0.125416 0.66591 0.856807 ] [ 0.150257 0.649787 0.590485 ] [ 0.689551 0.518322 0.75659 ] [ 0.540494 0.874584 0.856807 ] [ 0.481678 0.171229 0.75659 ] [ 0.314738 0.840463 0.738477 ] [ 0.828771 0.310449 0.75659 ] [ 0.338632 0.861945 0.476428 ] [ 0.159537 0.474274 0.738477 ] [ 0.31662 0.845673 0.357696 ] [ 0.154327 0.470947 0.357696 ] [ 0.529053 0.68338 0.357696 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "V" "V" "V" "V" "V" "V" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "W" "W" "W" "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" 8.72856696 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }