{ "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 0.141769 ] [ 0 0 0.355735 ] [ 0 0 0.644858 ] [ 0.666667 0.333333 0.475102 ] [ 0.666667 0.333333 0.689068 ] [ 0.666667 0.333333 0.978191 ] [ 0.333333 0.666667 0.808436 ] [ 0.333333 0.666667 0.022401 ] [ 0.333333 0.666667 0.311525 ] [ 0 0 0.997259 ] [ 0 0 0.498708 ] [ 0.666667 0.333333 0.330592 ] [ 0.666667 0.333333 0.832041 ] [ 0.333333 0.666667 0.663926 ] [ 0.333333 0.666667 0.165375 ] [ 0 0 0.857934 ] [ 0.666667 0.333333 0.191267 ] [ 0.333333 0.666667 0.524601 ] [ 0.959639 0.626715 0.085221 ] [ 0.373285 0.332924 0.085221 ] [ 0.333925 0.960893 0.916359 ] [ 0.626968 0.666075 0.916359 ] [ 0.039107 0.373032 0.916359 ] [ 0.667076 0.040361 0.085221 ] [ 0.626305 0.960048 0.418554 ] [ 0.039952 0.666257 0.418554 ] [ 0.000592 0.294226 0.249693 ] [ 0.293635 0.999408 0.249693 ] [ 0.705774 0.706365 0.249693 ] [ 0.333743 0.373695 0.418554 ] [ 0.292972 0.293381 0.751888 ] [ 0.706619 0.999591 0.751888 ] [ 0.667258 0.62756 0.583026 ] [ 0.960301 0.332742 0.583026 ] [ 0.37244 0.039699 0.583026 ] [ 0.000409 0.707028 0.751888 ] [ 0.804605 0.821619 0.30941 ] [ 0.017014 0.195395 0.30941 ] [ 0.982624 0.816751 0.075152 ] [ 0.178381 0.982986 0.30941 ] [ 0.201193 0.202393 0.812962 ] [ 0.153135 0.654654 0.087613 ] [ 0.183249 0.165872 0.075152 ] [ 0.345346 0.498481 0.087613 ] [ 0.99518 0.186515 0.188894 ] [ 0.501519 0.846865 0.087613 ] [ 0.169368 0.979452 0.926707 ] [ 0.191335 0.00482 0.188894 ] [ 0.797607 0.9988 0.812962 ] [ 0.834128 0.017376 0.075152 ] [ 0.50464 0.147905 0.908777 ] [ 0.0012 0.798807 0.812962 ] [ 0.643265 0.49536 0.908777 ] [ 0.810084 0.830632 0.926707 ] [ 0.852095 0.356735 0.908777 ] [ 0.813485 0.808665 0.188894 ] [ 0.813623 0.003844 0.69015 ] [ 0.020548 0.189916 0.926707 ] [ 0.996156 0.809779 0.69015 ] [ 0.190221 0.186377 0.69015 ] [ 0.471272 0.154953 0.642744 ] [ 0.683681 0.528728 0.642744 ] [ 0.64929 0.150085 0.408486 ] [ 0.845047 0.316319 0.642744 ] [ 0.86786 0.535727 0.146295 ] [ 0.819802 0.987988 0.420946 ] [ 0.849915 0.499205 0.408486 ] [ 0.012012 0.831814 0.420946 ] [ 0.661847 0.519848 0.522227 ] [ 0.168186 0.180198 0.420946 ] [ 0.836034 0.312785 0.260041 ] [ 0.858001 0.338153 0.522227 ] [ 0.464273 0.332133 0.146295 ] [ 0.500795 0.35071 0.408486 ] [ 0.171307 0.481238 0.24211 ] [ 0.667867 0.13214 0.146295 ] [ 0.309931 0.828693 0.24211 ] [ 0.47675 0.163966 0.260041 ] [ 0.518762 0.690069 0.24211 ] [ 0.480152 0.141999 0.522227 ] [ 0.48029 0.337178 0.023484 ] [ 0.687215 0.52325 0.260041 ] [ 0.662822 0.143112 0.023484 ] [ 0.856888 0.51971 0.023484 ] [ 0.137938 0.488286 0.976077 ] [ 0.350347 0.862062 0.976077 ] [ 0.315957 0.483418 0.741819 ] [ 0.511714 0.649653 0.976077 ] [ 0.534527 0.86906 0.479629 ] [ 0.486469 0.321321 0.75428 ] [ 0.516582 0.832539 0.741819 ] [ 0.678679 0.165148 0.75428 ] [ 0.328514 0.853182 0.85556 ] [ 0.834852 0.513531 0.75428 ] [ 0.502701 0.646118 0.593374 ] [ 0.524668 0.671486 0.85556 ] [ 0.13094 0.665467 0.479629 ] [ 0.167461 0.684043 0.741819 ] [ 0.837974 0.814572 0.575443 ] [ 0.334533 0.465473 0.479629 ] [ 0.976598 0.162026 0.575443 ] [ 0.143417 0.497299 0.593374 ] [ 0.185428 0.023402 0.575443 ] [ 0.146818 0.475332 0.85556 ] [ 0.146957 0.670511 0.356817 ] [ 0.353882 0.856583 0.593374 ] [ 0.329489 0.476446 0.356817 ] [ 0.523554 0.853043 0.356817 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Ni" "Ni" "Ni" "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" 8.66326209 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }