{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0.281306 0.221126 0.384295 ] [ 0.947973 0.554459 0.717628 ] [ 0.61464 0.887793 0.050961 ] [ 0.93982 0.718694 0.384295 ] [ 0.606486 0.052027 0.717628 ] [ 0.273153 0.38536 0.050961 ] [ 0.778874 0.06018 0.384295 ] [ 0.445541 0.393514 0.717628 ] [ 0.112207 0.726847 0.050961 ] [ 0.718694 0.778874 0.615705 ] [ 0.38536 0.112207 0.949039 ] [ 0.052027 0.445541 0.282372 ] [ 0.06018 0.281306 0.615705 ] [ 0.726847 0.61464 0.949039 ] [ 0.393514 0.947973 0.282372 ] [ 0.221126 0.93982 0.615705 ] [ 0.887793 0.273153 0.949039 ] [ 0.554459 0.606486 0.282372 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0.031746 0.190804 0.222309 ] [ 0.698413 0.524138 0.555642 ] [ 0.365079 0.857471 0.888976 ] [ 0.159058 0.968254 0.222309 ] [ 0.825725 0.301587 0.555642 ] [ 0.492392 0.634921 0.888976 ] [ 0.809196 0.840942 0.222309 ] [ 0.475862 0.174275 0.555642 ] [ 0.142529 0.507608 0.888976 ] [ 0.968254 0.809196 0.777691 ] [ 0.634921 0.142529 0.111024 ] [ 0.301587 0.475862 0.444358 ] [ 0.840942 0.031746 0.777691 ] [ 0.507608 0.365079 0.111024 ] [ 0.174275 0.698413 0.444358 ] [ 0.190804 0.159058 0.777691 ] [ 0.857471 0.492392 0.111024 ] [ 0.524138 0.825725 0.444358 ] [ 0.590611 0.926211 0.500099 ] [ 0.257277 0.259544 0.833433 ] [ 0.923944 0.592877 0.166766 ] [ 0.3356 0.409389 0.500099 ] [ 0.002267 0.742723 0.833433 ] [ 0.668933 0.076056 0.166766 ] [ 0.073789 0.6644 0.500099 ] [ 0.740456 0.997733 0.833433 ] [ 0.407123 0.331067 0.166766 ] [ 0.409389 0.073789 0.499901 ] [ 0.076056 0.407123 0.833234 ] [ 0.742723 0.740456 0.166567 ] [ 0.6644 0.590611 0.499901 ] [ 0.331067 0.923944 0.833234 ] [ 0.997733 0.257277 0.166567 ] [ 0.926211 0.3356 0.499901 ] [ 0.592877 0.668933 0.833234 ] [ 0.259544 0.002267 0.166567 ] [ 0.568292 0.760969 0.446925 ] [ 0.234958 0.094302 0.780259 ] [ 0.901625 0.427635 0.113592 ] [ 0.192677 0.431708 0.446925 ] [ 0.859344 0.765042 0.780259 ] [ 0.526011 0.098375 0.113592 ] [ 0.239031 0.807323 0.446925 ] [ 0.905698 0.140656 0.780259 ] [ 0.572365 0.473989 0.113592 ] [ 0.431708 0.239031 0.553075 ] [ 0.098375 0.572365 0.886408 ] [ 0.765042 0.905698 0.219741 ] [ 0.807323 0.568292 0.553075 ] [ 0.473989 0.901625 0.886408 ] [ 0.140656 0.234958 0.219741 ] [ 0.760969 0.192677 0.553075 ] [ 0.427635 0.526011 0.886408 ] [ 0.094302 0.859344 0.219741 ] [ 0.901925 0.888941 0.120085 ] [ 0.568592 0.222275 0.453418 ] [ 0.235259 0.555608 0.786751 ] [ 0.987016 0.098075 0.120085 ] [ 0.653683 0.431408 0.453418 ] [ 0.320349 0.764741 0.786751 ] [ 0.161251 0.011343 0.362295 ] [ 0.827917 0.344676 0.695629 ] [ 0.494584 0.67801 0.028962 ] [ 0.988657 0.149908 0.362295 ] [ 0.655324 0.483241 0.695629 ] [ 0.32199 0.816574 0.028962 ] [ 0.850092 0.838749 0.362295 ] [ 0.516759 0.172083 0.695629 ] [ 0.183426 0.505416 0.028962 ] [ 0.838749 0.988657 0.637705 ] [ 0.505416 0.32199 0.971038 ] [ 0.172083 0.655324 0.304371 ] [ 0.011343 0.850092 0.637705 ] [ 0.67801 0.183426 0.971038 ] [ 0.344676 0.516759 0.304371 ] [ 0.149908 0.161251 0.637705 ] [ 0.816574 0.494584 0.971038 ] [ 0.483241 0.827917 0.304371 ] [ 0.888941 0.987016 0.879915 ] [ 0.555608 0.320349 0.213249 ] [ 0.222275 0.653683 0.546582 ] [ 0.012984 0.901925 0.879915 ] [ 0.679651 0.235259 0.213249 ] [ 0.346317 0.568592 0.546582 ] [ 0.098075 0.111059 0.879915 ] [ 0.764741 0.444392 0.213249 ] [ 0.431408 0.777725 0.546582 ] [ 0.111059 0.012984 0.120085 ] [ 0.777725 0.346317 0.453418 ] [ 0.444392 0.679651 0.786751 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Ta" "Ta" "Ta" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" 15.4468083627 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }