{ "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 0.145712 ] [ 0.333333 0.666667 0.018024 ] [ 0.666667 0.333333 0.982765 ] [ 0.666667 0.333333 0.479045 ] [ 0 0 0.351357 ] [ 0.333333 0.666667 0.316098 ] [ 0.333333 0.666667 0.812379 ] [ 0.666667 0.333333 0.684691 ] [ 0 0 0.649432 ] [ 0 0 0.848801 ] [ 0.666667 0.333333 0.182134 ] [ 0.333333 0.666667 0.515467 ] [ 0 0 0.991639 ] [ 0.333333 0.666667 0.163822 ] [ 0.666667 0.333333 0.324973 ] [ 0 0 0.497156 ] [ 0.333333 0.666667 0.658306 ] [ 0.666667 0.333333 0.830489 ] [ 0.621555 0.66353 0.917116 ] [ 0.041975 0.378445 0.917116 ] [ 0.33647 0.958025 0.917116 ] [ 0.667213 0.040419 0.084353 ] [ 0.959581 0.626795 0.084353 ] [ 0.373205 0.332787 0.084353 ] [ 0.288222 0.996863 0.25045 ] [ 0.708641 0.711778 0.25045 ] [ 0.003137 0.291359 0.25045 ] [ 0.33388 0.373752 0.417687 ] [ 0.626248 0.960128 0.417687 ] [ 0.039872 0.66612 0.417687 ] [ 0.954888 0.330196 0.583783 ] [ 0.375308 0.045112 0.583783 ] [ 0.669804 0.624692 0.583783 ] [ 0.000546 0.707085 0.75102 ] [ 0.292915 0.293461 0.75102 ] [ 0.706539 0.999454 0.75102 ] [ 0.336272 0.859052 0.975057 ] [ 0.52278 0.663728 0.975057 ] [ 0.832972 0.017119 0.081184 ] [ 0.140948 0.47722 0.975057 ] [ 0.657518 0.12346 0.143365 ] [ 0.498856 0.848087 0.083142 ] [ 0.982881 0.815852 0.081184 ] [ 0.151913 0.650769 0.083142 ] [ 0.524993 0.66261 0.858549 ] [ 0.349231 0.501144 0.083142 ] [ 0.809797 0.831298 0.92141 ] [ 0.137617 0.475007 0.858549 ] [ 0.87654 0.534058 0.143365 ] [ 0.184148 0.167028 0.081184 ] [ 0.642735 0.496262 0.915625 ] [ 0.465942 0.342482 0.143365 ] [ 0.853527 0.357265 0.915625 ] [ 0.021501 0.190203 0.92141 ] [ 0.503738 0.146473 0.915625 ] [ 0.33739 0.862383 0.858549 ] [ 0.859956 0.53077 0.025501 ] [ 0.168702 0.978499 0.92141 ] [ 0.46923 0.329186 0.025501 ] [ 0.670814 0.140044 0.025501 ] [ 0.002939 0.192386 0.30839 ] [ 0.189447 0.997061 0.30839 ] [ 0.499638 0.350453 0.414517 ] [ 0.807614 0.810553 0.30839 ] [ 0.324184 0.456793 0.476699 ] [ 0.165523 0.18142 0.416475 ] [ 0.649547 0.149185 0.414517 ] [ 0.81858 0.984103 0.416475 ] [ 0.19166 0.995943 0.191883 ] [ 0.015897 0.834477 0.416475 ] [ 0.476464 0.164631 0.254744 ] [ 0.804283 0.80834 0.191883 ] [ 0.543207 0.867391 0.476699 ] [ 0.850815 0.500362 0.414517 ] [ 0.309401 0.829595 0.248958 ] [ 0.132609 0.675816 0.476699 ] [ 0.520194 0.690599 0.248958 ] [ 0.688167 0.523536 0.254744 ] [ 0.170405 0.479806 0.248958 ] [ 0.004057 0.195717 0.191883 ] [ 0.526623 0.864103 0.358834 ] [ 0.835369 0.311833 0.254744 ] [ 0.135897 0.66252 0.358834 ] [ 0.33748 0.473377 0.358834 ] [ 0.669606 0.525719 0.641723 ] [ 0.856113 0.330394 0.641723 ] [ 0.166305 0.683786 0.747851 ] [ 0.474281 0.143887 0.641723 ] [ 0.990851 0.790126 0.810032 ] [ 0.832189 0.514753 0.749808 ] [ 0.316214 0.482519 0.747851 ] [ 0.485247 0.317436 0.749808 ] [ 0.858327 0.329277 0.525216 ] [ 0.682564 0.167811 0.749808 ] [ 0.14313 0.497964 0.588077 ] [ 0.47095 0.141673 0.525216 ] [ 0.209874 0.200725 0.810032 ] [ 0.517481 0.833695 0.747851 ] [ 0.976068 0.162929 0.582291 ] [ 0.799275 0.009149 0.810032 ] [ 0.186861 0.023932 0.582291 ] [ 0.354834 0.85687 0.588077 ] [ 0.837071 0.813139 0.582291 ] [ 0.670723 0.52905 0.525216 ] [ 0.19329 0.197436 0.692167 ] [ 0.502036 0.645166 0.588077 ] [ 0.802564 0.995853 0.692167 ] [ 0.004147 0.80671 0.692167 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Fe" "Fe" "Fe" "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" 8.76489546 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }